(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide

C25H24N2O4 — CID 92676195

IUPAC(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESCCOc1ccc([C@H](C)NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C25H24N2O4/c1-3-31-23-14-12-20(13-15-23)18(2)26-25(28)24(21-9-5-4-6-10-21)17-19-8-7-11-22(16-19)27(29)30/h4-18H,3H2,1-2H3,(H,26,28)/b24-17+/t18-/m0/s1
InChIKeyXGJRLDCFJZWCKQ-KHCKMINHSA-N
MW416.48 g/mol
LogP5.41
Rot. Bonds8

About (E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide

(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide (PubChem CID 92676195) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
PubChem CID92676195
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESCCOc1ccc([C@H](C)NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C25H24N2O4/c1-3-31-23-14-12-20(13-15-23)18(2)26-25(28)24(21-9-5-4-6-10-21)17-19-8-7-11-22(16-19)27(29)30/h4-18H,3H2,1-2H3,(H,26,28)/b24-17+/t18-/m0/s1
InChIKeyXGJRLDCFJZWCKQ-KHCKMINHSA-N
XLogP5.41
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 30394970
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 133165383
(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 99956117
(E)-3-(2-chlorophenyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylprop-2-enamide
CID 38015442
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 971988
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
(E)-N-(4-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 126035738
N-(2-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1326817
N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3093233
2-acetamido-3-(3-nitrophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4926221
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide (CID 92676195) is (E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide is CCOc1ccc([C@H](C)NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The InChIKey is XGJRLDCFJZWCKQ-KHCKMINHSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-3-31-23-14-12-20(13-15-23)18(2)26-25(28)24(21-9-5-4-6-10-21)17-19-8-7-11-22(16-19)27(29)30/h4-18H,3H2,1-2H3,(H,26,28)/b24-17+/t18-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide has a molecular weight of 416.48 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide is sourced from PubChem (CID 92676195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).