(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide

C18H17ClN2O3 — CID 24636622

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
SMILESCC(CNC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H17ClN2O3/c1-13(15-5-3-2-4-6-15)12-20-18(22)10-8-14-7-9-16(19)17(11-14)21(23)24/h2-11,13H,12H2,1H3,(H,20,22)/b10-8+
InChIKeyXBRKDLWPMZVJMW-CSKARUKUSA-N
MW344.80 g/mol
LogP4.18
Rot. Bonds6

About (E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide (PubChem CID 24636622) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
PubChem CID24636622
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
SMILESCC(CNC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H17ClN2O3/c1-13(15-5-3-2-4-6-15)12-20-18(22)10-8-14-7-9-16(19)17(11-14)21(23)24/h2-11,13H,12H2,1H3,(H,20,22)/b10-8+
InChIKeyXBRKDLWPMZVJMW-CSKARUKUSA-N
XLogP4.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55509492
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
CID 38018241
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 19165148
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide (CID 24636622) is (E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide is CC(CNC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide?
The InChIKey is XBRKDLWPMZVJMW-CSKARUKUSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-13(15-5-3-2-4-6-15)12-20-18(22)10-8-14-7-9-16(19)17(11-14)21(23)24/h2-11,13H,12H2,1H3,(H,20,22)/b10-8+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide has a molecular weight of 344.80 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 24636622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).