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

C21H24N2O5 — CID 101460530

IUPACethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate
SMILESCCOC(=O)/C(=C/[C@H](CC)c1ccc([N+](=O)[O-])cc1)Nc1ccc(OC)cc1
InChIInChI=1S/C21H24N2O5/c1-4-15(16-6-10-18(11-7-16)23(25)26)14-20(21(24)28-5-2)22-17-8-12-19(27-3)13-9-17/h6-15,22H,4-5H2,1-3H3/b20-14-/t15-/m0/s1
InChIKeyZESSDUUNQGIISZ-CPOQMQJTSA-N
MW384.43 g/mol
LogP4.66
Rot. Bonds9

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

ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate (PubChem CID 101460530) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate
PubChem CID101460530
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate
SMILESCCOC(=O)/C(=C/[C@H](CC)c1ccc([N+](=O)[O-])cc1)Nc1ccc(OC)cc1
InChIInChI=1S/C21H24N2O5/c1-4-15(16-6-10-18(11-7-16)23(25)26)14-20(21(24)28-5-2)22-17-8-12-19(27-3)13-9-17/h6-15,22H,4-5H2,1-3H3/b20-14-/t15-/m0/s1
InChIKeyZESSDUUNQGIISZ-CPOQMQJTSA-N
XLogP4.66
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 579627
(E)-N-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 6112838
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide
CID 74637625
1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871035
2-ethoxy-N-(4-methoxyphenyl)-5-nitrobenzamide
CID 141452154
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate?
The IUPAC name of ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate (CID 101460530) is ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate.
What is the SMILES notation for ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate?
The canonical SMILES for ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate is CCOC(=O)/C(=C/[C@H](CC)c1ccc([N+](=O)[O-])cc1)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate?
The InChIKey is ZESSDUUNQGIISZ-CPOQMQJTSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-15(16-6-10-18(11-7-16)23(25)26)14-20(21(24)28-5-2)22-17-8-12-19(27-3)13-9-17/h6-15,22H,4-5H2,1-3H3/b20-14-/t15-/m0/s1.
What are the key properties of ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate?
ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate has a molecular weight of 384.43 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate is sourced from PubChem (CID 101460530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).