3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one

C11H10Cl2O2 — CID 102374717

IUPAC3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@H](O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H10Cl2O2/c1-6(7(2)14)11(15)9-4-3-8(12)5-10(9)13/h3-5,11,15H,1H2,2H3/t11-/m0/s1
InChIKeyVORVHKZWVMCTFM-NSHDSACASA-N
MW245.10 g/mol
LogP3.17
Rot. Bonds3

About 3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one

3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one (PubChem CID 102374717) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one
PubChem CID102374717
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@H](O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H10Cl2O2/c1-6(7(2)14)11(15)9-4-3-8(12)5-10(9)13/h3-5,11,15H,1H2,2H3/t11-/m0/s1
InChIKeyVORVHKZWVMCTFM-NSHDSACASA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enamide
CID 101435730
tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101468908
(1S)-1-(2,4-dichlorophenyl)-2-phenylprop-2-en-1-ol
CID 129362559
2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid
CID 84752989
3-[(S)-(2-fluorophenyl)-hydroxymethyl]but-3-en-2-one
CID 130607849
2-(2,4-dichlorophenyl)propanoyl chloride
CID 14408749
(1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol
CID 15421862
[(2R)-1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl] carbamate
CID 145362480
1-(2,4-dichlorophenyl)-3-methylidenepentan-1-ol
CID 115817552
N-[1-(2,4-dichlorophenyl)ethyl]hydroxylamine
CID 16740749
2-(2,4-dichlorophenyl)pentan-3-ol
CID 79297929
2-(2,4-dichlorophenyl)-1-[4-(diethylamino)phenyl]-2-hydroxyethanone
CID 71376762

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one?
The IUPAC name of 3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one (CID 102374717) is 3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one.
What is the SMILES notation for 3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one?
The canonical SMILES for 3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one is C=C(C(C)=O)[C@H](O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one?
The InChIKey is VORVHKZWVMCTFM-NSHDSACASA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-6(7(2)14)11(15)9-4-3-8(12)5-10(9)13/h3-5,11,15H,1H2,2H3/t11-/m0/s1.
What are the key properties of 3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one?
3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one has a molecular weight of 245.10 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one is sourced from PubChem (CID 102374717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).