(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one

C12H14ClNO2 — CID 171617110

IUPAC(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCc1cc(O)c(C(=O)/C=C/N(C)C)cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-8-6-12(16)9(7-10(8)13)11(15)4-5-14(2)3/h4-7,16H,1-3H3/b5-4+
InChIKeyIWPQBGPHHYHKAX-SNAWJCMRSA-N
MW239.70 g/mol
LogP2.61
Rot. Bonds3

About (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 171617110) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID171617110
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCc1cc(O)c(C(=O)/C=C/N(C)C)cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-8-6-12(16)9(7-10(8)13)11(15)4-5-14(2)3/h4-7,16H,1-3H3/b5-4+
InChIKeyIWPQBGPHHYHKAX-SNAWJCMRSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one (CID 171617110) is (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one is Cc1cc(O)c(C(=O)/C=C/N(C)C)cc1Cl.
What is the InChIKey of (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is IWPQBGPHHYHKAX-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8-6-12(16)9(7-10(8)13)11(15)4-5-14(2)3/h4-7,16H,1-3H3/b5-4+.
What are the key properties of (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 239.70 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 171617110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).