(E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide

C23H23ClN2O2 — CID 7689722

IUPAC(E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H23ClN2O2/c1-16-5-2-3-8-22(16)26-23(27)18(15-25)13-17-6-4-7-21(14-17)28-20-11-9-19(24)10-12-20/h4,6-7,9-14,16,22H,2-3,5,8H2,1H3,(H,26,27)/b18-13+/t16-,22+/m0/s1
InChIKeyRDSOIRJYAXLBNM-RGLVEJBUSA-N
MW394.90 g/mol
LogP5.73
Rot. Bonds5

About (E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide

(E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 7689722) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
PubChem CID7689722
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name(E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H23ClN2O2/c1-16-5-2-3-8-22(16)26-23(27)18(15-25)13-17-6-4-7-21(14-17)28-20-11-9-19(24)10-12-20/h4,6-7,9-14,16,22H,2-3,5,8H2,1H3,(H,26,27)/b18-13+/t16-,22+/m0/s1
InChIKeyRDSOIRJYAXLBNM-RGLVEJBUSA-N
XLogP5.73
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide
CID 3485460
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275638
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275640
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 8003624
(E)-2-cyano-3-(3-fluorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 2713060
(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
CID 7515644
2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 4532164
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 44784690
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 9186857
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333873

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide (CID 7689722) is (E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide is C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide?
The InChIKey is RDSOIRJYAXLBNM-RGLVEJBUSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-16-5-2-3-8-22(16)26-23(27)18(15-25)13-17-6-4-7-21(14-17)28-20-11-9-19(24)10-12-20/h4,6-7,9-14,16,22H,2-3,5,8H2,1H3,(H,26,27)/b18-13+/t16-,22+/m0/s1.
What are the key properties of (E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide?
(E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide has a molecular weight of 394.90 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 7689722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).