ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate

C21H18N2O4 — CID 110426664

IUPACethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C=C/c2cc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C21H18N2O4/c1-2-27-21(26)14-7-10-17(11-8-14)22-19(24)12-9-16-13-15-5-3-4-6-18(15)23-20(16)25/h3-13H,2H2,1H3,(H,22,24)(H,23,25)/b12-9+
InChIKeyNRUMIHPEMUONEA-FMIVXFBMSA-N
MW362.39 g/mol
LogP3.36
Rot. Bonds5

About ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate

ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate (PubChem CID 110426664) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate
PubChem CID110426664
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Nameethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C=C/c2cc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C21H18N2O4/c1-2-27-21(26)14-7-10-17(11-8-14)22-19(24)12-9-16-13-15-5-3-4-6-18(15)23-20(16)25/h3-13H,2H2,1H3,(H,22,24)(H,23,25)/b12-9+
InChIKeyNRUMIHPEMUONEA-FMIVXFBMSA-N
XLogP3.36
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-acetamidophenyl)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110423772
(E)-N-(3,4-difluorophenyl)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110428944
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
(E)-N-(2,4-difluorophenyl)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110426751
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate
CID 112746820
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
(E)-N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110623379
(E)-N-[(2-methyl-1H-indol-5-yl)methyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110613526
3-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 34904119
propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4278286

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate (CID 110426664) is ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C=C/c2cc3ccccc3[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is NRUMIHPEMUONEA-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-27-21(26)14-7-10-17(11-8-14)22-19(24)12-9-16-13-15-5-3-4-6-18(15)23-20(16)25/h3-13H,2H2,1H3,(H,22,24)(H,23,25)/b12-9+.
What are the key properties of ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate?
ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 362.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 110426664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).