1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid

C25H21NO6 — CID 139963681

IUPAC1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
SMILESCOCOc1cccc(-n2cc(C(=O)O)c(=O)c3ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C25H21NO6/c1-30-16-32-19-9-5-8-18(12-19)26-14-22(25(28)29)24(27)21-11-10-20(13-23(21)26)31-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeySCQLKRBTOSZEFQ-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.25
Rot. Bonds8

About 1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid

1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid (PubChem CID 139963681) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is 1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
PubChem CID139963681
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
SMILESCOCOc1cccc(-n2cc(C(=O)O)c(=O)c3ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C25H21NO6/c1-30-16-32-19-9-5-8-18(12-19)26-14-22(25(28)29)24(27)21-11-10-20(13-23(21)26)31-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeySCQLKRBTOSZEFQ-UHFFFAOYSA-N
XLogP4.25
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 139963868
7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 139964231
1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151632750
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-methyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963965
ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate
CID 58437286
benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 154061627
1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide
CID 139964029
3,4-dimethyl-1-(3-phenylmethoxyphenyl)imidazol-2-one
CID 134104791
N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963685
tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate
CID 139963996
3-methoxy-1-methyl-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718000
ethane;4-phenylmethoxyphthalic acid
CID 90802135

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid?
The IUPAC name of 1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid (CID 139963681) is 1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid?
The canonical SMILES for 1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid is COCOc1cccc(-n2cc(C(=O)O)c(=O)c3ccc(OCc4ccccc4)cc32)c1.
What is the InChIKey of 1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid?
The InChIKey is SCQLKRBTOSZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-30-16-32-19-9-5-8-18(12-19)26-14-22(25(28)29)24(27)21-11-10-20(13-23(21)26)31-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H,28,29).
What are the key properties of 1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid?
1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid has a molecular weight of 431.44 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 139963681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).