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

C39H32O6 — CID 59591578

IUPAC1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
SMILESCOc1ccc(C#Cc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(C(C)(C)c5ccc(OC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C39H32O6/c1-39(2,31-14-22-34(43-4)23-15-31)32-16-24-36(25-17-32)45-38(41)30-7-5-6-29(26-30)37(40)44-35-20-12-28(13-21-35)9-8-27-10-18-33(42-3)19-11-27/h5-7,10-26H,1-4H3
InChIKeyXJBRTLYWPQAORR-UHFFFAOYSA-N
MW596.68 g/mol
LogP7.87
Rot. Bonds8

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

1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate (PubChem CID 59591578) has the molecular formula C39H32O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is 1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
PubChem CID59591578
Molecular FormulaC39H32O6
Molecular Weight596.68 g/mol
Exact Mass596.22
IUPAC Name1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
SMILESCOc1ccc(C#Cc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(C(C)(C)c5ccc(OC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C39H32O6/c1-39(2,31-14-22-34(43-4)23-15-31)32-16-24-36(25-17-32)45-38(41)30-7-5-6-29(26-30)37(40)44-35-20-12-28(13-21-35)9-8-27-10-18-33(42-3)19-11-27/h5-7,10-26H,1-4H3
InChIKeyXJBRTLYWPQAORR-UHFFFAOYSA-N
XLogP7.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.87
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'}

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Related Compounds

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
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
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-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
CID 159781668
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate (CID 59591578) is 1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate is COc1ccc(C#Cc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(C(C)(C)c5ccc(OC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The InChIKey is XJBRTLYWPQAORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O6/c1-39(2,31-14-22-34(43-4)23-15-31)32-16-24-36(25-17-32)45-38(41)30-7-5-6-29(26-30)37(40)44-35-20-12-28(13-21-35)9-8-27-10-18-33(42-3)19-11-27/h5-7,10-26H,1-4H3.
What are the key properties of 1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate has a molecular weight of 596.68 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 59591578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).