ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate

C52H58N2O8 — CID 139094714

IUPACethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate
SMILESC=C(C(=O)OCC)[C@@H](/C(=C/C1CCCCC1)c1ccccc1)c1ccccc1[N+](=O)[O-].C=C(C(=O)OCC)[C@@H](/C(=C/C1CCCCC1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/2C26H29NO4/c2*1-3-31-26(28)19(2)25(22-16-10-11-17-24(22)27(29)30)23(21-14-8-5-9-15-21)18-20-12-6-4-7-13-20/h2*5,8-11,14-18,20,25H,2-4,6-7,12-13H2,1H3/b2*23-18+/t2*25-/m11/s1
InChIKeyFLUFHISEVLOROG-QGSSMPAVSA-N
MW839.04 g/mol
LogP12.92
Rot. Bonds16

About ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate

ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate (PubChem CID 139094714) has the molecular formula C52H58N2O8 and a molecular weight of 839.04 g/mol. Its IUPAC name is ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate
PubChem CID139094714
Molecular FormulaC52H58N2O8
Molecular Weight839.04 g/mol
Exact Mass838.42
IUPAC Nameethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate
SMILESC=C(C(=O)OCC)[C@@H](/C(=C/C1CCCCC1)c1ccccc1)c1ccccc1[N+](=O)[O-].C=C(C(=O)OCC)[C@@H](/C(=C/C1CCCCC1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/2C26H29NO4/c2*1-3-31-26(28)19(2)25(22-16-10-11-17-24(22)27(29)30)23(21-14-8-5-9-15-21)18-20-12-6-4-7-13-20/h2*5,8-11,14-18,20,25H,2-4,6-7,12-13H2,1H3/b2*23-18+/t2*25-/m11/s1
InChIKeyFLUFHISEVLOROG-QGSSMPAVSA-N
XLogP12.92
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.04
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate?
The IUPAC name of ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate (CID 139094714) is ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate.
What is the SMILES notation for ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate?
The canonical SMILES for ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate is C=C(C(=O)OCC)[C@@H](/C(=C/C1CCCCC1)c1ccccc1)c1ccccc1[N+](=O)[O-].C=C(C(=O)OCC)[C@@H](/C(=C/C1CCCCC1)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate?
The InChIKey is FLUFHISEVLOROG-QGSSMPAVSA-N. The full InChI is InChI=1S/2C26H29NO4/c2*1-3-31-26(28)19(2)25(22-16-10-11-17-24(22)27(29)30)23(21-14-8-5-9-15-21)18-20-12-6-4-7-13-20/h2*5,8-11,14-18,20,25H,2-4,6-7,12-13H2,1H3/b2*23-18+/t2*25-/m11/s1.
What are the key properties of ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate?
ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate has a molecular weight of 839.04 g/mol, XLogP of 12.92, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate is sourced from PubChem (CID 139094714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).