1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid

C25H21N3O5 — CID 174519567

IUPAC1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCOc1ccc(-c2ccc(N)cc2NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)cc1
InChIInChI=1S/C25H21N3O5/c1-2-33-17-10-7-15(8-11-17)18-12-9-16(26)13-21(18)27-25(32)28-14-20(24(30)31)23(29)19-5-3-4-6-22(19)28/h3-14H,2,26H2,1H3,(H,27,32)(H,30,31)
InChIKeyRUBFDXWOARXJGB-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.43
Rot. Bonds5

About 1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid

1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 174519567) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID174519567
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCOc1ccc(-c2ccc(N)cc2NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)cc1
InChIInChI=1S/C25H21N3O5/c1-2-33-17-10-7-15(8-11-17)18-12-9-16(26)13-21(18)27-25(32)28-14-20(24(30)31)23(29)19-5-3-4-6-22(19)28/h3-14H,2,26H2,1H3,(H,27,32)(H,30,31)
InChIKeyRUBFDXWOARXJGB-UHFFFAOYSA-N
XLogP4.43
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174519555
1-[[2-(4-methylphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174692298
1-[[2-[4-(hydroxymethyl)phenyl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532638
1-[(2-ethylphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532573
4-amino-2-(4-ethoxyphenyl)benzoic acid
CID 82299863
4-oxo-1-[[2-(2-phenoxyphenyl)phenyl]carbamoyl]quinoline-3-carboxylic acid
CID 174532619
1-[(4-methyl-2-pyridinyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532548
1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532607
1-[(2-morpholin-4-ylphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532634
methyl 5-amino-2-(4-ethoxyphenyl)benzoate
CID 168665644
1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid
CID 66692610
1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174519620

Frequently Asked Questions

What is the IUPAC name of 1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid (CID 174519567) is 1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid is CCOc1ccc(-c2ccc(N)cc2NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)cc1.
What is the InChIKey of 1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RUBFDXWOARXJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-2-33-17-10-7-15(8-11-17)18-12-9-16(26)13-21(18)27-25(32)28-14-20(24(30)31)23(29)19-5-3-4-6-22(19)28/h3-14H,2,26H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 443.46 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 174519567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).