methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate

C92H88O22 — CID 159151999

IUPACmethyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate
SMILESC=C(C)c1cc(C(=O)OC)c(OCc2ccccc2)cc1OCc1ccccc1.C=C(C)c1cc(C(=O)OC)c(OCc2ccccc2)cc1OCc1ccccc1.COC(=O)c1cc(C(C)=O)c(O)cc1O.COC(=O)c1cc(C(C)=O)c(OCc2ccccc2)cc1OCc1ccccc1.COC(=O)c1ccc(O)cc1O
InChIInChI=1S/2C25H24O4.C24H22O5.C10H10O5.C8H8O4/c2*1-18(2)21-14-22(25(26)27-3)24(29-17-20-12-8-5-9-13-20)15-23(21)28-16-19-10-6-4-7-11-19;1-17(25)20-13-21(24(26)27-2)23(29-16-19-11-7-4-8-12-19)14-22(20)28-15-18-9-5-3-6-10-18;1-5(11)6-3-7(10(14)15-2)9(13)4-8(6)12;1-12-8(11)6-3-2-5(9)4-7(6)10/h2*4-15H,1,16-17H2,2-3H3;3-14H,15-16H2,1-2H3;3-4,12-13H,1-2H3;2-4,9-10H,1H3
InChIKeyKJKLPUOBCHINRN-UHFFFAOYSA-N
MW1545.69 g/mol
LogP18.13
Rot. Bonds27

About methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate

methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate (PubChem CID 159151999) has the molecular formula C92H88O22 and a molecular weight of 1545.69 g/mol. Its IUPAC name is methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate
PubChem CID159151999
Molecular FormulaC92H88O22
Molecular Weight1545.69 g/mol
Exact Mass1544.58
IUPAC Namemethyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate
SMILESC=C(C)c1cc(C(=O)OC)c(OCc2ccccc2)cc1OCc1ccccc1.C=C(C)c1cc(C(=O)OC)c(OCc2ccccc2)cc1OCc1ccccc1.COC(=O)c1cc(C(C)=O)c(O)cc1O.COC(=O)c1cc(C(C)=O)c(OCc2ccccc2)cc1OCc1ccccc1.COC(=O)c1ccc(O)cc1O
InChIInChI=1S/2C25H24O4.C24H22O5.C10H10O5.C8H8O4/c2*1-18(2)21-14-22(25(26)27-3)24(29-17-20-12-8-5-9-13-20)15-23(21)28-16-19-10-6-4-7-11-19;1-17(25)20-13-21(24(26)27-2)23(29-16-19-11-7-4-8-12-19)14-22(20)28-15-18-9-5-3-6-10-18;1-5(11)6-3-7(10(14)15-2)9(13)4-8(6)12;1-12-8(11)6-3-2-5(9)4-7(6)10/h2*4-15H,1,16-17H2,2-3H3;3-14H,15-16H2,1-2H3;3-4,12-13H,1-2H3;2-4,9-10H,1H3
InChIKeyKJKLPUOBCHINRN-UHFFFAOYSA-N
XLogP18.13
TPSA301.94 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001545.69
LogP ≤ 518.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate with MolForge

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Related Compounds

1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
2,4-bis(phenylmethoxy)-1-prop-1-en-2-ylbenzene
CID 24773359
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate
CID 54041091
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
1-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]ethanone
CID 24773453

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate?
The IUPAC name of methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate (CID 159151999) is methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate.
What is the SMILES notation for methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate?
The canonical SMILES for methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate is C=C(C)c1cc(C(=O)OC)c(OCc2ccccc2)cc1OCc1ccccc1.C=C(C)c1cc(C(=O)OC)c(OCc2ccccc2)cc1OCc1ccccc1.COC(=O)c1cc(C(C)=O)c(O)cc1O.COC(=O)c1cc(C(C)=O)c(OCc2ccccc2)cc1OCc1ccccc1.COC(=O)c1ccc(O)cc1O.
What is the InChIKey of methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate?
The InChIKey is KJKLPUOBCHINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H24O4.C24H22O5.C10H10O5.C8H8O4/c2*1-18(2)21-14-22(25(26)27-3)24(29-17-20-12-8-5-9-13-20)15-23(21)28-16-19-10-6-4-7-11-19;1-17(25)20-13-21(24(26)27-2)23(29-16-19-11-7-4-8-12-19)14-22(20)28-15-18-9-5-3-6-10-18;1-5(11)6-3-7(10(14)15-2)9(13)4-8(6)12;1-12-8(11)6-3-2-5(9)4-7(6)10/h2*4-15H,1,16-17H2,2-3H3;3-14H,15-16H2,1-2H3;3-4,12-13H,1-2H3;2-4,9-10H,1H3.
What are the key properties of methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate?
methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate has a molecular weight of 1545.69 g/mol, XLogP of 18.13, 27 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate is sourced from PubChem (CID 159151999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).