7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid

C27H24BrNO6 — CID 139964231

IUPAC7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc(OC)cc(-n2cc(C(=O)O)c(=O)c3ccc(OCc4ccc(CCBr)cc4)cc32)c1
InChIInChI=1S/C27H24BrNO6/c1-33-21-11-19(12-22(13-21)34-2)29-15-24(27(31)32)26(30)23-8-7-20(14-25(23)29)35-16-18-5-3-17(4-6-18)9-10-28/h3-8,11-15H,9-10,16H2,1-2H3,(H,31,32)
InChIKeyYXAYCJJKNITCQB-UHFFFAOYSA-N
MW538.39 g/mol
LogP5.22
Rot. Bonds9

About 7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid

7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 139964231) has the molecular formula C27H24BrNO6 and a molecular weight of 538.39 g/mol. Its IUPAC name is 7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID139964231
Molecular FormulaC27H24BrNO6
Molecular Weight538.39 g/mol
Exact Mass537.08
IUPAC Name7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc(OC)cc(-n2cc(C(=O)O)c(=O)c3ccc(OCc4ccc(CCBr)cc4)cc32)c1
InChIInChI=1S/C27H24BrNO6/c1-33-21-11-19(12-22(13-21)34-2)29-15-24(27(31)32)26(30)23-8-7-20(14-25(23)29)35-16-18-5-3-17(4-6-18)9-10-28/h3-8,11-15H,9-10,16H2,1-2H3,(H,31,32)
InChIKeyYXAYCJJKNITCQB-UHFFFAOYSA-N
XLogP5.22
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.39
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151632750
1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
CID 139963681
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-methyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963965
methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 139963868
1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 139963956
1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinoline-3-carboxylic acid
CID 90373650
tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate
CID 139963996
1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide
CID 139964029
7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide
CID 139963708
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
N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963685

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid (CID 139964231) is 7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid is COc1cc(OC)cc(-n2cc(C(=O)O)c(=O)c3ccc(OCc4ccc(CCBr)cc4)cc32)c1.
What is the InChIKey of 7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YXAYCJJKNITCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO6/c1-33-21-11-19(12-22(13-21)34-2)29-15-24(27(31)32)26(30)23-8-7-20(14-25(23)29)35-16-18-5-3-17(4-6-18)9-10-28/h3-8,11-15H,9-10,16H2,1-2H3,(H,31,32).
What are the key properties of 7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid?
7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 538.39 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139964231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).