5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid

C27H24ClNO7 — CID 118451632

IUPAC5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(COc2cc3c(c(Cl)c2OCc2ccc(OC)cc2)c(=O)c(C(=O)O)cn3C)cc1
InChIInChI=1S/C27H24ClNO7/c1-29-13-20(27(31)32)25(30)23-21(29)12-22(35-14-16-4-8-18(33-2)9-5-16)26(24(23)28)36-15-17-6-10-19(34-3)11-7-17/h4-13H,14-15H2,1-3H3,(H,31,32)
InChIKeyCIPGYPKXMCKXGY-UHFFFAOYSA-N
MW509.94 g/mol
LogP5.07
Rot. Bonds9

About 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid

5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 118451632) has the molecular formula C27H24ClNO7 and a molecular weight of 509.94 g/mol. Its IUPAC name is 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID118451632
Molecular FormulaC27H24ClNO7
Molecular Weight509.94 g/mol
Exact Mass509.12
IUPAC Name5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(COc2cc3c(c(Cl)c2OCc2ccc(OC)cc2)c(=O)c(C(=O)O)cn3C)cc1
InChIInChI=1S/C27H24ClNO7/c1-29-13-20(27(31)32)25(30)23-21(29)12-22(35-14-16-4-8-18(33-2)9-5-16)26(24(23)28)36-15-17-6-10-19(34-3)11-7-17/h4-13H,14-15H2,1-3H3,(H,31,32)
InChIKeyCIPGYPKXMCKXGY-UHFFFAOYSA-N
XLogP5.07
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one
CID 86732765
1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinoline-3-carboxylic acid
CID 90373650
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde
CID 123258785
N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide
CID 123676597
CID 90127617
CID 90127617
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 118451648
1,5-bis[(4-methoxyphenyl)methoxy]-4-oxopyridine-2-carboxylic acid
CID 70812490
1-ethyl-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
CID 86732810
7-ethoxy-6-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 15675271

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid (CID 118451632) is 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid is COc1ccc(COc2cc3c(c(Cl)c2OCc2ccc(OC)cc2)c(=O)c(C(=O)O)cn3C)cc1.
What is the InChIKey of 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CIPGYPKXMCKXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO7/c1-29-13-20(27(31)32)25(30)23-21(29)12-22(35-14-16-4-8-18(33-2)9-5-16)26(24(23)28)36-15-17-6-10-19(34-3)11-7-17/h4-13H,14-15H2,1-3H3,(H,31,32).
What are the key properties of 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid?
5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 509.94 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118451632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).