1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate

C31H24O9 — CID 144750310

IUPAC1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(OC(=O)c2cccc(C)c2)ccc(OC(=O)c2ccc(OC)cc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C31H24O9/c1-19-8-7-9-21(18-19)29(33)40-24-16-17-25(39-28(32)20-12-14-22(36-2)15-13-20)27(26(24)30(34)37-3)31(35)38-23-10-5-4-6-11-23/h4-18H,1-3H3
InChIKeyHBUHZCKDILLLGW-UHFFFAOYSA-N
MW540.52 g/mol
LogP5.45
Rot. Bonds8

About 1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate

1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate (PubChem CID 144750310) has the molecular formula C31H24O9 and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate
PubChem CID144750310
Molecular FormulaC31H24O9
Molecular Weight540.52 g/mol
Exact Mass540.14
IUPAC Name1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(OC(=O)c2cccc(C)c2)ccc(OC(=O)c2ccc(OC)cc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C31H24O9/c1-19-8-7-9-21(18-19)29(33)40-24-16-17-25(39-28(32)20-12-14-22(36-2)15-13-20)27(26(24)30(34)37-3)31(35)38-23-10-5-4-6-11-23/h4-18H,1-3H3
InChIKeyHBUHZCKDILLLGW-UHFFFAOYSA-N
XLogP5.45
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 3,6-bis[(4-methoxybenzoyl)oxy]benzene-1,2-dicarboxylate
CID 144750320
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
(4-acetylphenyl) 3-methylbenzoate
CID 795319
methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate
CID 144750322
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate
CID 139085404
anisole;methyl 4-methoxybenzoate
CID 158093995
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
[4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate
CID 169386055

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate (CID 144750310) is 1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate is COC(=O)c1c(OC(=O)c2cccc(C)c2)ccc(OC(=O)c2ccc(OC)cc2)c1C(=O)Oc1ccccc1.
What is the InChIKey of 1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate?
The InChIKey is HBUHZCKDILLLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O9/c1-19-8-7-9-21(18-19)29(33)40-24-16-17-25(39-28(32)20-12-14-22(36-2)15-13-20)27(26(24)30(34)37-3)31(35)38-23-10-5-4-6-11-23/h4-18H,1-3H3.
What are the key properties of 1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate?
1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate has a molecular weight of 540.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 144750310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).