(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide

C27H28N2O4 — CID 99956117

IUPAC(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C27H28N2O4/c1-19(2)16-26(22-12-14-24(33-3)15-13-22)28-27(30)25(21-9-5-4-6-10-21)18-20-8-7-11-23(17-20)29(31)32/h4-15,17-19,26H,16H2,1-3H3,(H,28,30)/b25-18+/t26-/m1/s1
InChIKeyNVFIRYNNZAYEEX-QQNZBJPCSA-N
MW444.53 g/mol
LogP6.05
Rot. Bonds9

About (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide

(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide (PubChem CID 99956117) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
PubChem CID99956117
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C27H28N2O4/c1-19(2)16-26(22-12-14-24(33-3)15-13-22)28-27(30)25(21-9-5-4-6-10-21)18-20-8-7-11-23(17-20)29(31)32/h4-15,17-19,26H,16H2,1-3H3,(H,28,30)/b25-18+/t26-/m1/s1
InChIKeyNVFIRYNNZAYEEX-QQNZBJPCSA-N
XLogP6.05
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.05
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-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide
CID 99959671
(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 92676195
(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
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2279846
(E)-3-(4-methoxyphenyl)-2-phenyl-N-[(1R)-1-phenylpropyl]prop-2-enamide
CID 94018955
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8517547
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 28632707
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
(E)-N-(4-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 126035738

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide (CID 99956117) is (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide is COc1ccc([C@@H](CC(C)C)NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The InChIKey is NVFIRYNNZAYEEX-QQNZBJPCSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-19(2)16-26(22-12-14-24(33-3)15-13-22)28-27(30)25(21-9-5-4-6-10-21)18-20-8-7-11-23(17-20)29(31)32/h4-15,17-19,26H,16H2,1-3H3,(H,28,30)/b25-18+/t26-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide has a molecular weight of 444.53 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide is sourced from PubChem (CID 99956117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).