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

C50H46O8 — CID 59832617

IUPAC3-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
SMILESCCC(C)(c1ccc(OC)cc1)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(C)(CC)c4ccc(OC(=O)c5ccc(C(C)=O)cc5)cc4)cc3)c2)cc1
InChIInChI=1S/C50H46O8/c1-7-49(4,38-16-24-42(55-6)25-17-38)39-20-28-44(29-21-39)57-47(53)36-10-9-11-37(32-36)48(54)58-45-30-22-41(23-31-45)50(5,8-2)40-18-26-43(27-19-40)56-46(52)35-14-12-34(13-15-35)33(3)51/h9-32H,7-8H2,1-6H3
InChIKeyJMIDBLYFCHBOJD-UHFFFAOYSA-N
MW774.91 g/mol
LogP10.99
Rot. Bonds14

About 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

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 (PubChem CID 59832617) has the molecular formula C50H46O8 and a molecular weight of 774.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID59832617
Molecular FormulaC50H46O8
Molecular Weight774.91 g/mol
Exact Mass774.32
IUPAC Name3-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
SMILESCCC(C)(c1ccc(OC)cc1)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(C)(CC)c4ccc(OC(=O)c5ccc(C(C)=O)cc5)cc4)cc3)c2)cc1
InChIInChI=1S/C50H46O8/c1-7-49(4,38-16-24-42(55-6)25-17-38)39-20-28-44(29-21-39)57-47(53)36-10-9-11-37(32-36)48(54)58-45-30-22-41(23-31-45)50(5,8-2)40-18-26-43(27-19-40)56-46(52)35-14-12-34(13-15-35)33(3)51/h9-32H,7-8H2,1-6H3
InChIKeyJMIDBLYFCHBOJD-UHFFFAOYSA-N
XLogP10.99
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.91
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[4-[2-[4-(3,4-dimethoxybenzoyl)oxyphenyl]butan-2-yl]phenyl] 3,4-dimethoxybenzoate
CID 3098065
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
CID 22081614
1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate
CID 58107256
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
(4-acetylphenyl) 3-methylbenzoate
CID 795319
1-(3-acetylphenyl)ethanone;1-methoxy-4-(4-methoxyphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 161177780
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
(7-methoxynaphthalen-2-yl) 4-acetylbenzoate
CID 58800516
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(c1ccc(OC)cc1)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(C)(CC)c4ccc(OC(=O)c5ccc(C(C)=O)cc5)cc4)cc3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is JMIDBLYFCHBOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O8/c1-7-49(4,38-16-24-42(55-6)25-17-38)39-20-28-44(29-21-39)57-47(53)36-10-9-11-37(32-36)48(54)58-45-30-22-41(23-31-45)50(5,8-2)40-18-26-43(27-19-40)56-46(52)35-14-12-34(13-15-35)33(3)51/h9-32H,7-8H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 774.91 g/mol, XLogP of 10.99, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59832617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).