ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate

C21H24N2O4 — CID 101425145

IUPACethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate
SMILESCCOC(=O)/C(=C/[C@H](CC)c1ccc([N+](=O)[O-])cc1)Nc1ccc(C)cc1
InChIInChI=1S/C21H24N2O4/c1-4-16(17-8-12-19(13-9-17)23(25)26)14-20(21(24)27-5-2)22-18-10-6-15(3)7-11-18/h6-14,16,22H,4-5H2,1-3H3/b20-14-/t16-/m0/s1
InChIKeyZVLIHYSRWQCOPF-IEOAWGNMSA-N
MW368.43 g/mol
LogP4.96
Rot. Bonds8

About ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate

ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate (PubChem CID 101425145) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate
PubChem CID101425145
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate
SMILESCCOC(=O)/C(=C/[C@H](CC)c1ccc([N+](=O)[O-])cc1)Nc1ccc(C)cc1
InChIInChI=1S/C21H24N2O4/c1-4-16(17-8-12-19(13-9-17)23(25)26)14-20(21(24)27-5-2)22-18-10-6-15(3)7-11-18/h6-14,16,22H,4-5H2,1-3H3/b20-14-/t16-/m0/s1
InChIKeyZVLIHYSRWQCOPF-IEOAWGNMSA-N
XLogP4.96
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 1660565
[2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2347743
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2348184
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508563
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 5838054
[2-oxo-2-(1-phenylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6182550
Ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
CID 10784374
Ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate
CID 10338800
methyl (E)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 16797519
(2S)-2-[(R)-anilino-(4-nitrophenyl)methyl]-2H-furan-5-one
CID 101484464
methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate
CID 67896998
Methyl 4-oxo-2-(4-methylphenylamino)-6-phenylhexa-2,5-dienoate
CID 69900021

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate?
The IUPAC name of ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate (CID 101425145) is ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate.
What is the SMILES notation for ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate?
The canonical SMILES for ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate is CCOC(=O)/C(=C/[C@H](CC)c1ccc([N+](=O)[O-])cc1)Nc1ccc(C)cc1.
What is the InChIKey of ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate?
The InChIKey is ZVLIHYSRWQCOPF-IEOAWGNMSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-16(17-8-12-19(13-9-17)23(25)26)14-20(21(24)27-5-2)22-18-10-6-15(3)7-11-18/h6-14,16,22H,4-5H2,1-3H3/b20-14-/t16-/m0/s1.
What are the key properties of ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate?
ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate has a molecular weight of 368.43 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4S)-2-(4-methylanilino)-4-(4-nitrophenyl)hex-2-enoate is sourced from PubChem (CID 101425145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).