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

C31H21NO4 — CID 4315266

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C31H21NO4/c1-19-13-14-23-21(16-30(33)36-29(23)15-19)18-35-31(34)26-17-28(32-27-12-5-4-10-25(26)27)24-11-6-8-20-7-2-3-9-22(20)24/h2-17H,18H2,1H3
InChIKeyNVGYGIPUAPAXCM-UHFFFAOYSA-N
MW471.51 g/mol
LogP6.83
Rot. Bonds4

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

(7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate (PubChem CID 4315266) has the molecular formula C31H21NO4 and a molecular weight of 471.51 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
PubChem CID4315266
Molecular FormulaC31H21NO4
Molecular Weight471.51 g/mol
Exact Mass471.15
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C31H21NO4/c1-19-13-14-23-21(16-30(33)36-29(23)15-19)18-35-31(34)26-17-28(32-27-12-5-4-10-25(26)27)24-11-6-8-20-7-2-3-9-22(20)24/h2-17H,18H2,1H3
InChIKeyNVGYGIPUAPAXCM-UHFFFAOYSA-N
XLogP6.83
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 56.83
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-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 3966497
(7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3477697
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 8761884
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 7648539
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 4002009
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2402062
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
CID 5253307
[2-oxo-2-(propan-2-ylamino)ethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 2569270
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 3692871

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate (CID 4315266) is (7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate is Cc1ccc2c(COC(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate?
The InChIKey is NVGYGIPUAPAXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NO4/c1-19-13-14-23-21(16-30(33)36-29(23)15-19)18-35-31(34)26-17-28(32-27-12-5-4-10-25(26)27)24-11-6-8-20-7-2-3-9-22(20)24/h2-17H,18H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 6.83, 4 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-naphthalen-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 4315266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).