(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide

C17H19ClN2O3 — CID 9186857

IUPAC(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C17H19ClN2O3/c1-10-4-2-3-5-14(10)20-17(23)12(9-19)6-11-7-13(18)16(22)15(21)8-11/h6-8,10,14,21-22H,2-5H2,1H3,(H,20,23)/b12-6+/t10-,14-/m1/s1
InChIKeyVORIWSYDJYGGIL-LIPUJVHBSA-N
MW334.80 g/mol
LogP3.35
Rot. Bonds3

About (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 9186857) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
PubChem CID9186857
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C17H19ClN2O3/c1-10-4-2-3-5-14(10)20-17(23)12(9-19)6-11-7-13(18)16(22)15(21)8-11/h6-8,10,14,21-22H,2-5H2,1H3,(H,20,23)/b12-6+/t10-,14-/m1/s1
InChIKeyVORIWSYDJYGGIL-LIPUJVHBSA-N
XLogP3.35
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 44784690
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7040801
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7481079
(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
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7040869
(E)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7481059

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide (CID 9186857) is (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide is C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1cc(O)c(O)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
The InChIKey is VORIWSYDJYGGIL-LIPUJVHBSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-10-4-2-3-5-14(10)20-17(23)12(9-19)6-11-7-13(18)16(22)15(21)8-11/h6-8,10,14,21-22H,2-5H2,1H3,(H,20,23)/b12-6+/t10-,14-/m1/s1.
What are the key properties of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide has a molecular weight of 334.80 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 9186857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).