methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate

C51H43ClO4 — CID 86341890

IUPACmethyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate
SMILESCCCCc1ccc(-c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(-c3ccc(C(=O)OC)cc3)c(-c3ccc(C(=O)OC)cc3)c2-c2cccc(C)c2)cc1
InChIInChI=1S/C51H43ClO4/c1-5-6-12-34-16-18-36(19-17-34)47-44(35-13-8-7-9-14-35)46(39-28-30-43(52)31-29-39)45(37-20-24-40(25-21-37)50(53)55-3)48(49(47)42-15-10-11-33(2)32-42)38-22-26-41(27-23-38)51(54)56-4/h7-11,13-32H,5-6,12H2,1-4H3
InChIKeyWOQQRKWDNJFFNF-UHFFFAOYSA-N
MW755.35 g/mol
LogP13.57
Rot. Bonds11

About methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate

methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate (PubChem CID 86341890) has the molecular formula C51H43ClO4 and a molecular weight of 755.35 g/mol. Its IUPAC name is methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate
PubChem CID86341890
Molecular FormulaC51H43ClO4
Molecular Weight755.35 g/mol
Exact Mass754.28
IUPAC Namemethyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate
SMILESCCCCc1ccc(-c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(-c3ccc(C(=O)OC)cc3)c(-c3ccc(C(=O)OC)cc3)c2-c2cccc(C)c2)cc1
InChIInChI=1S/C51H43ClO4/c1-5-6-12-34-16-18-36(19-17-34)47-44(35-13-8-7-9-14-35)46(39-28-30-43(52)31-29-39)45(37-20-24-40(25-21-37)50(53)55-3)48(49(47)42-15-10-11-33(2)32-42)38-22-26-41(27-23-38)51(54)56-4/h7-11,13-32H,5-6,12H2,1-4H3
InChIKeyWOQQRKWDNJFFNF-UHFFFAOYSA-N
XLogP13.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.35
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(4-chlorophenyl)benzoate
CID 1394484
Diisobutyl 3,9-perylenedicarboxylate
CID 75973
methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate
CID 44570943
Methyl 4'-chloro(1,1'-biphenyl)-4-carboxylate
CID 737630
[2-[4-(4-Chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate
CID 44513997
[5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate
CID 349015
Ethyl 2,4,6-triphenylbenzoate
CID 3541567
Phenanthrenes
CID 168339423
1,2,3,4-Tetrahydro-5-chrysenecarboxylic acid methyl ester
CID 51319
Ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 2740457
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 4-chlorobenzoate
CID 42598958
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 145983334

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate?
The IUPAC name of methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate (CID 86341890) is methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate?
The canonical SMILES for methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate is CCCCc1ccc(-c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(-c3ccc(C(=O)OC)cc3)c(-c3ccc(C(=O)OC)cc3)c2-c2cccc(C)c2)cc1.
What is the InChIKey of methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate?
The InChIKey is WOQQRKWDNJFFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43ClO4/c1-5-6-12-34-16-18-36(19-17-34)47-44(35-13-8-7-9-14-35)46(39-28-30-43(52)31-29-39)45(37-20-24-40(25-21-37)50(53)55-3)48(49(47)42-15-10-11-33(2)32-42)38-22-26-41(27-23-38)51(54)56-4/h7-11,13-32H,5-6,12H2,1-4H3.
What are the key properties of methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate?
methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate has a molecular weight of 755.35 g/mol, XLogP of 13.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-butylphenyl)-2-(4-chlorophenyl)-6-(4-methoxycarbonylphenyl)-5-(3-methylphenyl)-3-phenylphenyl]benzoate is sourced from PubChem (CID 86341890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).