ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate

C20H23N3O4 — CID 72540853

IUPACethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(-n2ccnc2C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O4/c1-2-27-19(24)11-9-15-8-10-17(18(14-15)23(25)26)22-13-12-21-20(22)16-6-4-3-5-7-16/h8-14,16H,2-7H2,1H3
InChIKeyMTWISRIMTCERPD-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.40
Rot. Bonds6

About ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate

ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate (PubChem CID 72540853) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate
PubChem CID72540853
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(-n2ccnc2C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O4/c1-2-27-19(24)11-9-15-8-10-17(18(14-15)23(25)26)22-13-12-21-20(22)16-6-4-3-5-7-16/h8-14,16H,2-7H2,1H3
InChIKeyMTWISRIMTCERPD-UHFFFAOYSA-N
XLogP4.40
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
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

ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate
CID 5305437
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
CID 133279836
benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate
CID 174740331
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 151891436
ethyl (E)-3-[3-(cyclohexylmethoxy)phenyl]prop-2-enoate
CID 58027574

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate (CID 72540853) is ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(-n2ccnc2C2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate?
The InChIKey is MTWISRIMTCERPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-27-19(24)11-9-15-8-10-17(18(14-15)23(25)26)22-13-12-21-20(22)16-6-4-3-5-7-16/h8-14,16H,2-7H2,1H3.
What are the key properties of ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate?
ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate has a molecular weight of 369.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 72540853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).