[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate

C41H31N3O4 — CID 54085349

IUPAC[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate
SMILESO=C(Oc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCCc1ccccc1)c1c(O)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C41H31N3O4/c45-38-34(30-22-10-12-24-32(30)43-36(38)28-18-6-2-7-19-28)41(47)48-39-35(40(46)42-26-14-17-27-15-4-1-5-16-27)31-23-11-13-25-33(31)44-37(39)29-20-8-3-9-21-29/h1-13,15-16,18-25,45H,14,17,26H2,(H,42,46)
InChIKeyMQBHQRBCYHRCPR-UHFFFAOYSA-N
MW629.72 g/mol
LogP8.40
Rot. Bonds9

About [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate

[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate (PubChem CID 54085349) has the molecular formula C41H31N3O4 and a molecular weight of 629.72 g/mol. Its IUPAC name is [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate
PubChem CID54085349
Molecular FormulaC41H31N3O4
Molecular Weight629.72 g/mol
Exact Mass629.23
IUPAC Name[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate
SMILESO=C(Oc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCCc1ccccc1)c1c(O)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C41H31N3O4/c45-38-34(30-22-10-12-24-32(30)43-36(38)28-18-6-2-7-19-28)41(47)48-39-35(40(46)42-26-14-17-27-15-4-1-5-16-27)31-23-11-13-25-33(31)44-37(39)29-20-8-3-9-21-29/h1-13,15-16,18-25,45H,14,17,26H2,(H,42,46)
InChIKeyMQBHQRBCYHRCPR-UHFFFAOYSA-N
XLogP8.40
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate (CID 54085349) is [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate is O=C(Oc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCCc1ccccc1)c1c(O)c(-c2ccccc2)nc2ccccc12.
What is the InChIKey of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate?
The InChIKey is MQBHQRBCYHRCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3O4/c45-38-34(30-22-10-12-24-32(30)43-36(38)28-18-6-2-7-19-28)41(47)48-39-35(40(46)42-26-14-17-27-15-4-1-5-16-27)31-23-11-13-25-33(31)44-37(39)29-20-8-3-9-21-29/h1-13,15-16,18-25,45H,14,17,26H2,(H,42,46).
What are the key properties of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate?
[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate has a molecular weight of 629.72 g/mol, XLogP of 8.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 54085349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).