(Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one

C11H9Cl3O3 — CID 56955791

IUPAC(Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C(O)=C/C(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H9Cl3O3/c1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-6,15H,1H3/b9-6-
InChIKeyKETIEVLMJHUWLS-TWGQIWQCSA-N
MW295.55 g/mol
LogP3.53
Rot. Bonds3

About (Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one

(Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one (PubChem CID 56955791) has the molecular formula C11H9Cl3O3 and a molecular weight of 295.55 g/mol. Its IUPAC name is (Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
PubChem CID56955791
Molecular FormulaC11H9Cl3O3
Molecular Weight295.55 g/mol
Exact Mass293.96
IUPAC Name(Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C(O)=C/C(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H9Cl3O3/c1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-6,15H,1H3/b9-6-
InChIKeyKETIEVLMJHUWLS-TWGQIWQCSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.55
LogP ≤ 53.53
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)-3-hydroxy-3-(4-methoxyphenyl)prop-2-enamide
CID 54694629
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane
CID 145267325
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
CID 74687568
(Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one
CID 71573654
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 40572669
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one
CID 7147433
CID 12714057
CID 12714057

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one (CID 56955791) is (Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one is COc1ccc(/C(O)=C/C(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of (Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one?
The InChIKey is KETIEVLMJHUWLS-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H9Cl3O3/c1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-6,15H,1H3/b9-6-.
What are the key properties of (Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one?
(Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one has a molecular weight of 295.55 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 56955791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).