(7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate

C31H21NO5 — CID 3966497

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCOc1ccc2c(COC(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C31H21NO5/c1-35-21-13-14-23-20(15-30(33)37-29(23)16-21)18-36-31(34)26-17-28(32-27-12-5-4-10-25(26)27)24-11-6-8-19-7-2-3-9-22(19)24/h2-17H,18H2,1H3
InChIKeyQSUSHAQWXHSIEN-UHFFFAOYSA-N
MW487.51 g/mol
LogP6.53
Rot. Bonds5

About (7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate (PubChem CID 3966497) has the molecular formula C31H21NO5 and a molecular weight of 487.51 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
PubChem CID3966497
Molecular FormulaC31H21NO5
Molecular Weight487.51 g/mol
Exact Mass487.14
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCOc1ccc2c(COC(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C31H21NO5/c1-35-21-13-14-23-20(15-30(33)37-29(23)16-21)18-36-31(34)26-17-28(32-27-12-5-4-10-25(26)27)24-11-6-8-19-7-2-3-9-22(19)24/h2-17H,18H2,1H3
InChIKeyQSUSHAQWXHSIEN-UHFFFAOYSA-N
XLogP6.53
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4315266
(7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3477697
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 8761884
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 5197110
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(7-methoxy-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 4027480
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate (CID 3966497) is (7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate is COc1ccc2c(COC(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate?
The InChIKey is QSUSHAQWXHSIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NO5/c1-35-21-13-14-23-20(15-30(33)37-29(23)16-21)18-36-31(34)26-17-28(32-27-12-5-4-10-25(26)27)24-11-6-8-19-7-2-3-9-22(19)24/h2-17H,18H2,1H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 3966497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).