(4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate

C23H16ClNO4 — CID 53092777

IUPAC(4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOc1cc(Cl)ccc1OC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H16ClNO4/c1-28-21-13-15(24)11-12-20(21)29-23(27)19-14-25(16-7-3-2-4-8-16)22(26)18-10-6-5-9-17(18)19/h2-14H,1H3
InChIKeyKVAZOCQQXNDQMN-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.87
Rot. Bonds4

About (4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate

(4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate (PubChem CID 53092777) has the molecular formula C23H16ClNO4 and a molecular weight of 405.84 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate
PubChem CID53092777
Molecular FormulaC23H16ClNO4
Molecular Weight405.84 g/mol
Exact Mass405.08
IUPAC Name(4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOc1cc(Cl)ccc1OC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H16ClNO4/c1-28-21-13-15(24)11-12-20(21)29-23(27)19-14-25(16-7-3-2-4-8-16)22(26)18-10-6-5-9-17(18)19/h2-14H,1H3
InChIKeyKVAZOCQQXNDQMN-UHFFFAOYSA-N
XLogP4.87
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid
CID 71691548
(4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092867
N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4623063
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(4-chloro-2-methoxyphenyl) carbamate
CID 130017787
[2-methoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 18527898
pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092757
7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one
CID 178177190
4-(4-chlorophenyl)-2-phenylisoquinolin-1-one
CID 13045360
[2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 126148178
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 3412574

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate?
The IUPAC name of (4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate (CID 53092777) is (4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate.
What is the SMILES notation for (4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate?
The canonical SMILES for (4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate is COc1cc(Cl)ccc1OC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of (4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate?
The InChIKey is KVAZOCQQXNDQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO4/c1-28-21-13-15(24)11-12-20(21)29-23(27)19-14-25(16-7-3-2-4-8-16)22(26)18-10-6-5-9-17(18)19/h2-14H,1H3.
What are the key properties of (4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate?
(4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate has a molecular weight of 405.84 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate is sourced from PubChem (CID 53092777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).