1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione

C40H33NO4 — CID 132563711

IUPAC1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione
SMILESCOc1ccc(C(=O)CC(CC(=O)c2ccc(OC)cc2)c2cc3ccccc3nc2-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C40H33NO4/c1-44-32-20-16-28(17-21-32)38(42)25-31(26-39(43)29-18-22-33(45-2)23-19-29)36-24-30-12-6-9-15-37(30)41-40(36)35-14-8-7-13-34(35)27-10-4-3-5-11-27/h3-24,31H,25-26H2,1-2H3
InChIKeyVBCLFVCDRCPRKX-UHFFFAOYSA-N
MW591.71 g/mol
LogP9.22
Rot. Bonds11

About 1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione

1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione (PubChem CID 132563711) has the molecular formula C40H33NO4 and a molecular weight of 591.71 g/mol. Its IUPAC name is 1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione
PubChem CID132563711
Molecular FormulaC40H33NO4
Molecular Weight591.71 g/mol
Exact Mass591.24
IUPAC Name1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione
SMILESCOc1ccc(C(=O)CC(CC(=O)c2ccc(OC)cc2)c2cc3ccccc3nc2-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C40H33NO4/c1-44-32-20-16-28(17-21-32)38(42)25-31(26-39(43)29-18-22-33(45-2)23-19-29)36-24-30-12-6-9-15-37(30)41-40(36)35-14-8-7-13-34(35)27-10-4-3-5-11-27/h3-24,31H,25-26H2,1-2H3
InChIKeyVBCLFVCDRCPRKX-UHFFFAOYSA-N
XLogP9.22
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione
CID 132563705
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
[2-(4-bromophenyl)quinolin-3-yl]-(4-methoxyphenyl)methanone
CID 164676439
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
(3R)-3-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 135057690
2-bromo-1-(6-methoxy-2-phenylquinolin-3-yl)ethanone
CID 5171342
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid
CID 10295441
2-bromo-1-(6-methoxy-2-phenylquinolin-3-yl)ethanone;hydrobromide
CID 45050250

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione?
The IUPAC name of 1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione (CID 132563711) is 1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione.
What is the SMILES notation for 1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione?
The canonical SMILES for 1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione is COc1ccc(C(=O)CC(CC(=O)c2ccc(OC)cc2)c2cc3ccccc3nc2-c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione?
The InChIKey is VBCLFVCDRCPRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33NO4/c1-44-32-20-16-28(17-21-32)38(42)25-31(26-39(43)29-18-22-33(45-2)23-19-29)36-24-30-12-6-9-15-37(30)41-40(36)35-14-8-7-13-34(35)27-10-4-3-5-11-27/h3-24,31H,25-26H2,1-2H3.
What are the key properties of 1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione?
1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione has a molecular weight of 591.71 g/mol, XLogP of 9.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione is sourced from PubChem (CID 132563711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).