1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one

C11H9ClF2O3 — CID 74687568

IUPAC1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
SMILESCOc1cccc(C(O)=CC(=O)C(F)(F)Cl)c1
InChIInChI=1S/C11H9ClF2O3/c1-17-8-4-2-3-7(5-8)9(15)6-10(16)11(12,13)14/h2-6,15H,1H3
InChIKeyHAAOHJUTRHSZFK-UHFFFAOYSA-N
MW262.64 g/mol
LogP2.99
Rot. Bonds4

About 1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one

1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one (PubChem CID 74687568) has the molecular formula C11H9ClF2O3 and a molecular weight of 262.64 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
PubChem CID74687568
Molecular FormulaC11H9ClF2O3
Molecular Weight262.64 g/mol
Exact Mass262.02
IUPAC Name1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
SMILESCOc1cccc(C(O)=CC(=O)C(F)(F)Cl)c1
InChIInChI=1S/C11H9ClF2O3/c1-17-8-4-2-3-7(5-8)9(15)6-10(16)11(12,13)14/h2-6,15H,1H3
InChIKeyHAAOHJUTRHSZFK-UHFFFAOYSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.64
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
CID 7147454
[1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate
CID 139647997
2-[2-hydroxy-2-(3-methoxyphenyl)ethenyl]phenol
CID 141465495
(Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
CID 46248684
(E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal
CID 122211195
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 89262443
(Z)-N-(4-ethylphenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
CID 46248677
N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide
CID 3101252
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one (CID 74687568) is 1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one is COc1cccc(C(O)=CC(=O)C(F)(F)Cl)c1.
What is the InChIKey of 1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one?
The InChIKey is HAAOHJUTRHSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O3/c1-17-8-4-2-3-7(5-8)9(15)6-10(16)11(12,13)14/h2-6,15H,1H3.
What are the key properties of 1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one?
1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one has a molecular weight of 262.64 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 74687568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).