(E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C18H14ClN3O4 — CID 2457416

IUPAC(E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccccc1
InChIInChI=1S/C18H14ClN3O4/c1-11(12-5-3-2-4-6-12)21-18(24)14(10-20)7-13-8-15(19)9-16(17(13)23)22(25)26/h2-9,11,23H,1H3,(H,21,24)/b14-7+/t11-/m0/s1
InChIKeyKUQLXLLTNAYQOM-NGPAHMQLSA-N
MW371.78 g/mol
LogP3.74
Rot. Bonds5

About (E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 2457416) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID2457416
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name(E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccccc1
InChIInChI=1S/C18H14ClN3O4/c1-11(12-5-3-2-4-6-12)21-18(24)14(10-20)7-13-8-15(19)9-16(17(13)23)22(25)26/h2-9,11,23H,1H3,(H,21,24)/b14-7+/t11-/m0/s1
InChIKeyKUQLXLLTNAYQOM-NGPAHMQLSA-N
XLogP3.74
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248876
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6109309
(Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126236087
(Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238508
(Z)-2-cyano-3-(2,3-dichlorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132761154
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126235267
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6196976
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 25252439

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 2457416) is (E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccccc1.
What is the InChIKey of (E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is KUQLXLLTNAYQOM-NGPAHMQLSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-11(12-5-3-2-4-6-12)21-18(24)14(10-20)7-13-8-15(19)9-16(17(13)23)22(25)26/h2-9,11,23H,1H3,(H,21,24)/b14-7+/t11-/m0/s1.
What are the key properties of (E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
(E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 371.78 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 2457416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).