(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate

C30H24ClNO4 — CID 4002009

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)c2cc1C(C)C
InChIInChI=1S/C30H24ClNO4/c1-17(2)23-14-24-20(13-29(33)36-28(24)12-18(23)3)16-35-30(34)25-15-27(19-8-10-21(31)11-9-19)32-26-7-5-4-6-22(25)26/h4-15,17H,16H2,1-3H3
InChIKeyHRWZMZWRFMZGII-UHFFFAOYSA-N
MW497.98 g/mol
LogP7.45
Rot. Bonds5

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 4002009) has the molecular formula C30H24ClNO4 and a molecular weight of 497.98 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID4002009
Molecular FormulaC30H24ClNO4
Molecular Weight497.98 g/mol
Exact Mass497.14
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)c2cc1C(C)C
InChIInChI=1S/C30H24ClNO4/c1-17(2)23-14-24-20(13-29(33)36-28(24)12-18(23)3)16-35-30(34)25-15-27(19-8-10-21(31)11-9-19)32-26-7-5-4-6-22(25)26/h4-15,17H,16H2,1-3H3
InChIKeyHRWZMZWRFMZGII-UHFFFAOYSA-N
XLogP7.45
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 57.45
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-(4-phenylphenyl)quinoline-4-carboxylate
CID 3477697
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 4654848
(2-fluorophenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 7701146
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 4680999
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 5039598
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(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-chloro-2-methylphenoxy)acetate
CID 3488878
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 7995089
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 8761884

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate (CID 4002009) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is HRWZMZWRFMZGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO4/c1-17(2)23-14-24-20(13-29(33)36-28(24)12-18(23)3)16-35-30(34)25-15-27(19-8-10-21(31)11-9-19)32-26-7-5-4-6-22(25)26/h4-15,17H,16H2,1-3H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 497.98 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 4002009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).