4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid

C21H18N2O5 — CID 169472608

IUPAC4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid
SMILESO=C(NCC=Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1)OCc1ccccc1
InChIInChI=1S/C21H18N2O5/c24-19-16-9-8-14(11-18(16)23-12-17(19)20(25)26)7-4-10-22-21(27)28-13-15-5-2-1-3-6-15/h1-9,11-12H,10,13H2,(H,22,27)(H,23,24)(H,25,26)
InChIKeyNUTXLHRSALCHOL-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.17
Rot. Bonds6

About 4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid

4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid (PubChem CID 169472608) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid
PubChem CID169472608
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid
SMILESO=C(NCC=Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1)OCc1ccccc1
InChIInChI=1S/C21H18N2O5/c24-19-16-9-8-14(11-18(16)23-12-17(19)20(25)26)7-4-10-22-21(27)28-13-15-5-2-1-3-6-15/h1-9,11-12H,10,13H2,(H,22,27)(H,23,24)(H,25,26)
InChIKeyNUTXLHRSALCHOL-UHFFFAOYSA-N
XLogP3.17
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-aminoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 169464463
benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate
CID 169472370
4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethoxy)benzoic acid
CID 169472587
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
benzyl N-[3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471444
2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472166
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
benzyl N-[3-(5-bromo-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169472989
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate
CID 169472347

Frequently Asked Questions

What is the IUPAC name of 4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid?
The IUPAC name of 4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid (CID 169472608) is 4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid is O=C(NCC=Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1)OCc1ccccc1.
What is the InChIKey of 4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid?
The InChIKey is NUTXLHRSALCHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-19-16-9-8-14(11-18(16)23-12-17(19)20(25)26)7-4-10-22-21(27)28-13-15-5-2-1-3-6-15/h1-9,11-12H,10,13H2,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid?
4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 169472608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).