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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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).