benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol

C109H131IO24 — CID 159581785

IUPACbenzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol
SMILESCCCCC(=O)c1cc(C)cc(I)c1C(=O)O.CCCCCc1c(O)c(C)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1.CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O.CCCCCc1cc(C)cc(O)c1Oc1cc(OC)cc2c1C(=O)OC2(O)CCCC.CCCCCc1cc(OCc2ccccc2)cc(C)c1O
InChIInChI=1S/C27H30O4.C25H30O9.C25H32O6.C19H24O2.C13H15IO3/c1-3-4-7-16-23-25(27(29)31-19-22-14-10-6-11-15-22)24(17-20(2)26(23)28)30-18-21-12-8-5-9-13-21;1-4-6-8-9-15-20(23(28)29)17(26)13-18(27)22(15)33-19-12-14(32-3)11-16-21(19)24(30)34-25(16,31)10-7-5-2;1-5-7-9-10-17-12-16(3)13-20(26)23(17)30-21-15-18(29-4)14-19-22(21)24(27)31-25(19,28)11-8-6-2;1-3-4-6-11-17-13-18(12-15(2)19(17)20)21-14-16-9-7-5-8-10-16;1-3-4-5-11(15)9-6-8(2)7-10(14)12(9)13(16)17/h5-6,8-15,17,28H,3-4,7,16,18-19H2,1-2H3;11-13,26-27,31H,4-10H2,1-3H3,(H,28,29);12-15,26,28H,5-11H2,1-4H3;5,7-10,12-13,20H,3-4,6,11,14H2,1-2H3;6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyMJCKQGNXPMHXLJ-UHFFFAOYSA-N
MW1952.13 g/mol
LogP25.63
Rot. Bonds43

About benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol

benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol (PubChem CID 159581785) has the molecular formula C109H131IO24 and a molecular weight of 1952.13 g/mol. Its IUPAC name is benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol.

Molecular Properties

Compound Namebenzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol
PubChem CID159581785
Molecular FormulaC109H131IO24
Molecular Weight1952.13 g/mol
Exact Mass1950.81
IUPAC Namebenzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol
SMILESCCCCC(=O)c1cc(C)cc(I)c1C(=O)O.CCCCCc1c(O)c(C)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1.CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O.CCCCCc1cc(C)cc(O)c1Oc1cc(OC)cc2c1C(=O)OC2(O)CCCC.CCCCCc1cc(OCc2ccccc2)cc(C)c1O
InChIInChI=1S/C27H30O4.C25H30O9.C25H32O6.C19H24O2.C13H15IO3/c1-3-4-7-16-23-25(27(29)31-19-22-14-10-6-11-15-22)24(17-20(2)26(23)28)30-18-21-12-8-5-9-13-21;1-4-6-8-9-15-20(23(28)29)17(26)13-18(27)22(15)33-19-12-14(32-3)11-16-21(19)24(30)34-25(16,31)10-7-5-2;1-5-7-9-10-17-12-16(3)13-20(26)23(17)30-21-15-18(29-4)14-19-22(21)24(27)31-25(19,28)11-8-6-2;1-3-4-6-11-17-13-18(12-15(2)19(17)20)21-14-16-9-7-5-8-10-16;1-3-4-5-11(15)9-6-8(2)7-10(14)12(9)13(16)17/h5-6,8-15,17,28H,3-4,7,16,18-19H2,1-2H3;11-13,26-27,31H,4-10H2,1-3H3,(H,28,29);12-15,26,28H,5-11H2,1-4H3;5,7-10,12-13,20H,3-4,6,11,14H2,1-2H3;6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyMJCKQGNXPMHXLJ-UHFFFAOYSA-N
XLogP25.63
TPSA367.56 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds43
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001952.13
LogP ≤ 525.63
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol with MolForge

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Related Compounds

(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one
CID 163015250
benzyl 3-formyl-4-methyl-2-pentyl-6-phenylmethoxybenzoate;benzyl 2-iodo-4-methyl-6-phenylmethoxybenzoate;benzyl 4-methyl-2-pentyl-6-phenylmethoxybenzoate;1-(3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxyphenyl)ethanone
CID 159860788
2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
CID 141320094
2-iodo-4-methoxy-6-pentanoylbenzoic acid
CID 142614419
benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
CID 11088753
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid
CID 177152971
2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid
CID 150939552
3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 57357939
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one
CID 83937135
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 11592906

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol?
The IUPAC name of benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol (CID 159581785) is benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol.
What is the SMILES notation for benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol?
The canonical SMILES for benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol is CCCCC(=O)c1cc(C)cc(I)c1C(=O)O.CCCCCc1c(O)c(C)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1.CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O.CCCCCc1cc(C)cc(O)c1Oc1cc(OC)cc2c1C(=O)OC2(O)CCCC.CCCCCc1cc(OCc2ccccc2)cc(C)c1O.
What is the InChIKey of benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol?
The InChIKey is MJCKQGNXPMHXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4.C25H30O9.C25H32O6.C19H24O2.C13H15IO3/c1-3-4-7-16-23-25(27(29)31-19-22-14-10-6-11-15-22)24(17-20(2)26(23)28)30-18-21-12-8-5-9-13-21;1-4-6-8-9-15-20(23(28)29)17(26)13-18(27)22(15)33-19-12-14(32-3)11-16-21(19)24(30)34-25(16,31)10-7-5-2;1-5-7-9-10-17-12-16(3)13-20(26)23(17)30-21-15-18(29-4)14-19-22(21)24(27)31-25(19,28)11-8-6-2;1-3-4-6-11-17-13-18(12-15(2)19(17)20)21-14-16-9-7-5-8-10-16;1-3-4-5-11(15)9-6-8(2)7-10(14)12(9)13(16)17/h5-6,8-15,17,28H,3-4,7,16,18-19H2,1-2H3;11-13,26-27,31H,4-10H2,1-3H3,(H,28,29);12-15,26,28H,5-11H2,1-4H3;5,7-10,12-13,20H,3-4,6,11,14H2,1-2H3;6-7H,3-5H2,1-2H3,(H,16,17).
What are the key properties of benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol?
benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol has a molecular weight of 1952.13 g/mol, XLogP of 25.63, 43 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol is sourced from PubChem (CID 159581785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).