3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate

C41H36O6 — CID 59591575

IUPAC3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
SMILESCOc1ccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(C#Cc5ccc(OC)c(C)c5)cc4C)c3)cc2)cc1
InChIInChI=1S/C41H36O6/c1-27-24-29(12-22-37(27)45-6)10-11-30-13-23-38(28(2)25-30)47-40(43)32-9-7-8-31(26-32)39(42)46-36-20-16-34(17-21-36)41(3,4)33-14-18-35(44-5)19-15-33/h7-9,12-26H,1-6H3
InChIKeyLSDPKPCARFTIIF-UHFFFAOYSA-N
MW624.73 g/mol
LogP8.48
Rot. Bonds8

About 3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate

3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate (PubChem CID 59591575) has the molecular formula C41H36O6 and a molecular weight of 624.73 g/mol. Its IUPAC name is 3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
PubChem CID59591575
Molecular FormulaC41H36O6
Molecular Weight624.73 g/mol
Exact Mass624.25
IUPAC Name3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
SMILESCOc1ccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(C#Cc5ccc(OC)c(C)c5)cc4C)c3)cc2)cc1
InChIInChI=1S/C41H36O6/c1-27-24-29(12-22-37(27)45-6)10-11-30-13-23-38(28(2)25-30)47-40(43)32-9-7-8-31(26-32)39(42)46-36-20-16-34(17-21-36)41(3,4)33-14-18-35(44-5)19-15-33/h7-9,12-26H,1-6H3
InChIKeyLSDPKPCARFTIIF-UHFFFAOYSA-N
XLogP8.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate with MolForge

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Related Compounds

1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59591578
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate
CID 143099401
3-O-[4-[2-[4-(4-acetylbenzoyl)oxyphenyl]butan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)butan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59832617
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate (CID 59591575) is 3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate is COc1ccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(C#Cc5ccc(OC)c(C)c5)cc4C)c3)cc2)cc1.
What is the InChIKey of 3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The InChIKey is LSDPKPCARFTIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O6/c1-27-24-29(12-22-37(27)45-6)10-11-30-13-23-38(28(2)25-30)47-40(43)32-9-7-8-31(26-32)39(42)46-36-20-16-34(17-21-36)41(3,4)33-14-18-35(44-5)19-15-33/h7-9,12-26H,1-6H3.
What are the key properties of 3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate has a molecular weight of 624.73 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 59591575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).