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

C33H25Cl2NO3 — CID 132563705

IUPAC1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione
SMILESCOc1ccc(-c2nc3ccccc3cc2C(CC(=O)c2ccc(Cl)cc2)CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H25Cl2NO3/c1-39-28-16-10-23(11-17-28)33-29(18-24-4-2-3-5-30(24)36-33)25(19-31(37)21-6-12-26(34)13-7-21)20-32(38)22-8-14-27(35)15-9-22/h2-18,25H,19-20H2,1H3
InChIKeyCWXIKGSIGJCXPG-UHFFFAOYSA-N
MW554.47 g/mol
LogP8.85
Rot. Bonds9

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

1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione (PubChem CID 132563705) has the molecular formula C33H25Cl2NO3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione
PubChem CID132563705
Molecular FormulaC33H25Cl2NO3
Molecular Weight554.47 g/mol
Exact Mass553.12
IUPAC Name1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione
SMILESCOc1ccc(-c2nc3ccccc3cc2C(CC(=O)c2ccc(Cl)cc2)CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H25Cl2NO3/c1-39-28-16-10-23(11-17-28)33-29(18-24-4-2-3-5-30(24)36-33)25(19-31(37)21-6-12-26(34)13-7-21)20-32(38)22-8-14-27(35)15-9-22/h2-18,25H,19-20H2,1H3
InChIKeyCWXIKGSIGJCXPG-UHFFFAOYSA-N
XLogP8.85
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.47
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-bis(4-methoxyphenyl)-3-[2-(2-phenylphenyl)quinolin-3-yl]pentane-1,5-dione
CID 132563711
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one
CID 101470095
3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 10094314
[2-(4-bromophenyl)quinolin-3-yl]-(4-methoxyphenyl)methanone
CID 164676439
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
2-benzyl-4-(4-methylphenyl)-4-oxobutanoic acid;2-benzyl-4-naphthalen-2-yl-4-oxobutanoic acid;2-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid;4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 173220437
1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 51056435
6-chloro-2-(4-methoxyphenyl)-3-phenylquinoxaline
CID 118726434
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
[4-[(4-chlorophenyl)methyl]-2-phenylquinolin-3-yl]-(3-methoxyphenyl)methanone
CID 135015855
4-(3-chloroquinolin-2-yl)benzamide
CID 164550210

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione?
The IUPAC name of 1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione (CID 132563705) is 1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione.
What is the SMILES notation for 1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione?
The canonical SMILES for 1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione is COc1ccc(-c2nc3ccccc3cc2C(CC(=O)c2ccc(Cl)cc2)CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione?
The InChIKey is CWXIKGSIGJCXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Cl2NO3/c1-39-28-16-10-23(11-17-28)33-29(18-24-4-2-3-5-30(24)36-33)25(19-31(37)21-6-12-26(34)13-7-21)20-32(38)22-8-14-27(35)15-9-22/h2-18,25H,19-20H2,1H3.
What are the key properties of 1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione?
1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione has a molecular weight of 554.47 g/mol, XLogP of 8.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione is sourced from PubChem (CID 132563705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).