(E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide

C15H17Cl2NO2 — CID 104927217

IUPAC(E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C15H17Cl2NO2/c16-11-5-3-4-10(15(11)17)8-9-14(20)18-12-6-1-2-7-13(12)19/h3-5,8-9,12-13,19H,1-2,6-7H2,(H,18,20)/b9-8+/t12-,13-/m1/s1
InChIKeyLRHDCBHTVXNBKC-RYYBZQDPSA-N
MW314.21 g/mol
LogP3.43
Rot. Bonds3

About (E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide

(E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide (PubChem CID 104927217) has the molecular formula C15H17Cl2NO2 and a molecular weight of 314.21 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
PubChem CID104927217
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.21 g/mol
Exact Mass313.06
IUPAC Name(E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C15H17Cl2NO2/c16-11-5-3-4-10(15(11)17)8-9-14(20)18-12-6-1-2-7-13(12)19/h3-5,8-9,12-13,19H,1-2,6-7H2,(H,18,20)/b9-8+/t12-,13-/m1/s1
InChIKeyLRHDCBHTVXNBKC-RYYBZQDPSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide (CID 104927217) is (E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1Cl)N[C@@H]1CCCC[C@H]1O.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide?
The InChIKey is LRHDCBHTVXNBKC-RYYBZQDPSA-N. The full InChI is InChI=1S/C15H17Cl2NO2/c16-11-5-3-4-10(15(11)17)8-9-14(20)18-12-6-1-2-7-13(12)19/h3-5,8-9,12-13,19H,1-2,6-7H2,(H,18,20)/b9-8+/t12-,13-/m1/s1.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide?
(E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide has a molecular weight of 314.21 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide is sourced from PubChem (CID 104927217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).