1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

C26H22ClNO6 — CID 151632750

IUPAC1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc(OCc2ccccc2CCl)cc(-n2cc(C(=O)O)c(=O)c3ccc(OC)cc32)c1
InChIInChI=1S/C26H22ClNO6/c1-32-19-7-8-22-24(12-19)28(14-23(25(22)29)26(30)31)18-9-20(33-2)11-21(10-18)34-15-17-6-4-3-5-16(17)13-27/h3-12,14H,13,15H2,1-2H3,(H,30,31)
InChIKeyQQVZJFJLPIAULE-UHFFFAOYSA-N
MW479.92 g/mol
LogP5.02
Rot. Bonds8

About 1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 151632750) has the molecular formula C26H22ClNO6 and a molecular weight of 479.92 g/mol. Its IUPAC name is 1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID151632750
Molecular FormulaC26H22ClNO6
Molecular Weight479.92 g/mol
Exact Mass479.11
IUPAC Name1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc(OCc2ccccc2CCl)cc(-n2cc(C(=O)O)c(=O)c3ccc(OC)cc32)c1
InChIInChI=1S/C26H22ClNO6/c1-32-19-7-8-22-24(12-19)28(14-23(25(22)29)26(30)31)18-9-20(33-2)11-21(10-18)34-15-17-6-4-3-5-16(17)13-27/h3-12,14H,13,15H2,1-2H3,(H,30,31)
InChIKeyQQVZJFJLPIAULE-UHFFFAOYSA-N
XLogP5.02
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.92
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 139964231
1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
CID 139963681
methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 139963868
N-(3,5-difluorophenyl)-1-[3-[[2-[(2-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
CID 139963621
1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 139963956
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-methyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963965
5-(4-methoxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 70481800
1-(3,4-dimethoxyphenyl)-6-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139890801
1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide
CID 139964029
3-chloro-N-[(7-methoxy-4-oxo-1-phenylquinolin-3-yl)methyl]benzamide
CID 141352866
tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate
CID 139963996
3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178696

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 151632750) is 1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc(OCc2ccccc2CCl)cc(-n2cc(C(=O)O)c(=O)c3ccc(OC)cc32)c1.
What is the InChIKey of 1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QQVZJFJLPIAULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO6/c1-32-19-7-8-22-24(12-19)28(14-23(25(22)29)26(30)31)18-9-20(33-2)11-21(10-18)34-15-17-6-4-3-5-16(17)13-27/h3-12,14H,13,15H2,1-2H3,(H,30,31).
What are the key properties of 1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 479.92 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 151632750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).