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

C98H105IO13 — CID 159860788

IUPACbenzyl 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
SMILESCCCCCc1c(C=O)c(C)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1.CCCCCc1c(O)c(C)cc(OCc2ccccc2)c1C(C)=O.CCCCCc1cc(C)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1.Cc1cc(I)c(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C28H30O4.C27H30O3.C22H19IO3.C21H26O3/c1-3-4-7-16-24-25(18-29)21(2)17-26(31-19-22-12-8-5-9-13-22)27(24)28(30)32-20-23-14-10-6-11-15-23;1-3-4-7-16-24-17-21(2)18-25(29-19-22-12-8-5-9-13-22)26(24)27(28)30-20-23-14-10-6-11-15-23;1-16-12-19(23)21(22(24)26-15-18-10-6-3-7-11-18)20(13-16)25-14-17-8-4-2-5-9-17;1-4-5-7-12-18-20(16(3)22)19(13-15(2)21(18)23)24-14-17-10-8-6-9-11-17/h5-6,8-15,17-18H,3-4,7,16,19-20H2,1-2H3;5-6,8-15,17-18H,3-4,7,16,19-20H2,1-2H3;2-13H,14-15H2,1H3;6,8-11,13,23H,4-5,7,12,14H2,1-3H3
InChIKeyNRCQKNZSIALGIN-UHFFFAOYSA-N
MW1617.81 g/mol
LogP23.89
Rot. Bonds35

About 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

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 (PubChem CID 159860788) has the molecular formula C98H105IO13 and a molecular weight of 1617.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID159860788
Molecular FormulaC98H105IO13
Molecular Weight1617.81 g/mol
Exact Mass1616.66
IUPAC Namebenzyl 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
SMILESCCCCCc1c(C=O)c(C)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1.CCCCCc1c(O)c(C)cc(OCc2ccccc2)c1C(C)=O.CCCCCc1cc(C)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1.Cc1cc(I)c(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C28H30O4.C27H30O3.C22H19IO3.C21H26O3/c1-3-4-7-16-24-25(18-29)21(2)17-26(31-19-22-12-8-5-9-13-22)27(24)28(30)32-20-23-14-10-6-11-15-23;1-3-4-7-16-24-17-21(2)18-25(29-19-22-12-8-5-9-13-22)26(24)27(28)30-20-23-14-10-6-11-15-23;1-16-12-19(23)21(22(24)26-15-18-10-6-3-7-11-18)20(13-16)25-14-17-8-4-2-5-9-17;1-4-5-7-12-18-20(16(3)22)19(13-15(2)21(18)23)24-14-17-10-8-6-9-11-17/h5-6,8-15,17-18H,3-4,7,16,19-20H2,1-2H3;5-6,8-15,17-18H,3-4,7,16,19-20H2,1-2H3;2-13H,14-15H2,1H3;6,8-11,13,23H,4-5,7,12,14H2,1-3H3
InChIKeyNRCQKNZSIALGIN-UHFFFAOYSA-N
XLogP23.89
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.81
LogP ≤ 523.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
CID 11088753
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
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 11592906
benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate
CID 11600558
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
1-(2-hydroxy-6-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863188
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
2-hydroxy-3-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 141442254
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
CID 91864113

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1c(C=O)c(C)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1.CCCCCc1c(O)c(C)cc(OCc2ccccc2)c1C(C)=O.CCCCCc1cc(C)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1.Cc1cc(I)c(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is NRCQKNZSIALGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4.C27H30O3.C22H19IO3.C21H26O3/c1-3-4-7-16-24-25(18-29)21(2)17-26(31-19-22-12-8-5-9-13-22)27(24)28(30)32-20-23-14-10-6-11-15-23;1-3-4-7-16-24-17-21(2)18-25(29-19-22-12-8-5-9-13-22)26(24)27(28)30-20-23-14-10-6-11-15-23;1-16-12-19(23)21(22(24)26-15-18-10-6-3-7-11-18)20(13-16)25-14-17-8-4-2-5-9-17;1-4-5-7-12-18-20(16(3)22)19(13-15(2)21(18)23)24-14-17-10-8-6-9-11-17/h5-6,8-15,17-18H,3-4,7,16,19-20H2,1-2H3;5-6,8-15,17-18H,3-4,7,16,19-20H2,1-2H3;2-13H,14-15H2,1H3;6,8-11,13,23H,4-5,7,12,14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1617.81 g/mol, XLogP of 23.89, 35 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159860788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).