ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate

C18H15ClFN3O5 — CID 46497116

IUPACethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccc(F)c(Cl)c1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClFN3O5/c1-2-28-18(25)16(10-21-12-5-8-15(20)14(19)9-12)22-17(24)11-3-6-13(7-4-11)23(26)27/h3-10,21H,2H2,1H3,(H,22,24)/b16-10-
InChIKeyLWUYDUVALWNOHV-YBEGLDIGSA-N
MW407.79 g/mol
LogP3.63
Rot. Bonds7

About ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate

ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate (PubChem CID 46497116) has the molecular formula C18H15ClFN3O5 and a molecular weight of 407.79 g/mol. Its IUPAC name is ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate
PubChem CID46497116
Molecular FormulaC18H15ClFN3O5
Molecular Weight407.79 g/mol
Exact Mass407.07
IUPAC Nameethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccc(F)c(Cl)c1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClFN3O5/c1-2-28-18(25)16(10-21-12-5-8-15(20)14(19)9-12)22-17(24)11-3-6-13(7-4-11)23(26)27/h3-10,21H,2H2,1H3,(H,22,24)/b16-10-
InChIKeyLWUYDUVALWNOHV-YBEGLDIGSA-N
XLogP3.63
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.79
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate
CID 46497617
N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide
CID 23247284
ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate
CID 2781130
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
3,5-dichloro-4-ethoxy-N-(4-nitrophenyl)benzamide
CID 2934653
N-[4-chloro-5-fluoro-2-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4158192
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate
CID 2885223
N-[(4-chlorophenyl)carbamoyl]-4-nitrobenzamide
CID 71412019
ethyl N-(3-chloro-4-fluoroanilino)carbamate
CID 12787058
ethyl 3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 91331196
N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497193

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate (CID 46497116) is ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate is CCOC(=O)/C(=C/Nc1ccc(F)c(Cl)c1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate?
The InChIKey is LWUYDUVALWNOHV-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H15ClFN3O5/c1-2-28-18(25)16(10-21-12-5-8-15(20)14(19)9-12)22-17(24)11-3-6-13(7-4-11)23(26)27/h3-10,21H,2H2,1H3,(H,22,24)/b16-10-.
What are the key properties of ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate?
ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate has a molecular weight of 407.79 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 46497116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).