(E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one

C16H13ClO3 — CID 6447969

IUPAC(E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1cc(Cl)cc(CO)c1O
InChIInChI=1S/C16H13ClO3/c17-13-8-12(10-18)16(20)14(9-13)15(19)7-6-11-4-2-1-3-5-11/h1-9,18,20H,10H2/b7-6+
InChIKeyAZMSZSJGOZZBFS-VOTSOKGWSA-N
MW288.73 g/mol
LogP3.43
Rot. Bonds4

About (E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one

(E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 6447969) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is (E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
PubChem CID6447969
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name(E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1cc(Cl)cc(CO)c1O
InChIInChI=1S/C16H13ClO3/c17-13-8-12(10-18)16(20)14(9-13)15(19)7-6-11-4-2-1-3-5-11/h1-9,18,20H,10H2/b7-6+
InChIKeyAZMSZSJGOZZBFS-VOTSOKGWSA-N
XLogP3.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 146010493
(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544
1-(4-chloro-2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 174535088
1-(2,4-dichloro-6-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 168806063
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 42485639
1-[4-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
CID 123882719
1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 54190912
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 71831425
(E)-1-(5-benzyl-2-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 70236184
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
3-(3-chlorophenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 2780937

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one (CID 6447969) is (E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1cc(Cl)cc(CO)c1O.
What is the InChIKey of (E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is AZMSZSJGOZZBFS-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13ClO3/c17-13-8-12(10-18)16(20)14(9-13)15(19)7-6-11-4-2-1-3-5-11/h1-9,18,20H,10H2/b7-6+.
What are the key properties of (E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 288.73 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 6447969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).