(7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate

C33H23NO4 — CID 3477697

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3cc(-c4ccc(-c5ccccc5)cc4)nc4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C33H23NO4/c1-21-11-16-26-25(18-32(35)38-31(26)17-21)20-37-33(36)28-19-30(34-29-10-6-5-9-27(28)29)24-14-12-23(13-15-24)22-7-3-2-4-8-22/h2-19H,20H2,1H3
InChIKeyZMNUYBDQLCYIBE-UHFFFAOYSA-N
MW497.55 g/mol
LogP7.34
Rot. Bonds5

About (7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate

(7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate (PubChem CID 3477697) has the molecular formula C33H23NO4 and a molecular weight of 497.55 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
PubChem CID3477697
Molecular FormulaC33H23NO4
Molecular Weight497.55 g/mol
Exact Mass497.16
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3cc(-c4ccc(-c5ccccc5)cc4)nc4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C33H23NO4/c1-21-11-16-26-25(18-32(35)38-31(26)17-21)20-37-33(36)28-19-30(34-29-10-6-5-9-27(28)29)24-14-12-23(13-15-24)22-7-3-2-4-8-22/h2-19H,20H2,1H3
InChIKeyZMNUYBDQLCYIBE-UHFFFAOYSA-N
XLogP7.34
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4315266
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 4002009
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 8761884
(7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 3966497
(2-methoxy-5-methylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7603582
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3497845
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 7648539
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
CID 5253307
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate (CID 3477697) is (7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate is Cc1ccc2c(COC(=O)c3cc(-c4ccc(-c5ccccc5)cc4)nc4ccccc34)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate?
The InChIKey is ZMNUYBDQLCYIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23NO4/c1-21-11-16-26-25(18-32(35)38-31(26)17-21)20-37-33(36)28-19-30(34-29-10-6-5-9-27(28)29)24-14-12-23(13-15-24)22-7-3-2-4-8-22/h2-19H,20H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3477697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).