(E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one

C20H18Cl2O3 — CID 141305455

IUPAC(E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one
SMILESCC(C)/C(O)=C/Oc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C20H18Cl2O3/c1-13(2)20(24)12-25-15-8-6-14(7-9-15)19(23)11-10-16-17(21)4-3-5-18(16)22/h3-13,24H,1-2H3/b11-10+,20-12-
InChIKeyKFOWOMLYNSQMFY-BBGWFYANSA-N
MW377.27 g/mol
LogP6.32
Rot. Bonds6

About (E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one

(E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one (PubChem CID 141305455) has the molecular formula C20H18Cl2O3 and a molecular weight of 377.27 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one
PubChem CID141305455
Molecular FormulaC20H18Cl2O3
Molecular Weight377.27 g/mol
Exact Mass376.06
IUPAC Name(E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one
SMILESCC(C)/C(O)=C/Oc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C20H18Cl2O3/c1-13(2)20(24)12-25-15-8-6-14(7-9-15)19(23)11-10-16-17(21)4-3-5-18(16)22/h3-13,24H,1-2H3/b11-10+,20-12-
InChIKeyKFOWOMLYNSQMFY-BBGWFYANSA-N
XLogP6.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.27
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 6124116
(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one
CID 92531585
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447655
(4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
CID 732601
(Z)-3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 92909351
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 3535190
N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787347
[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate
CID 3545354
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39433513
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one (CID 141305455) is (E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one is CC(C)/C(O)=C/Oc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one?
The InChIKey is KFOWOMLYNSQMFY-BBGWFYANSA-N. The full InChI is InChI=1S/C20H18Cl2O3/c1-13(2)20(24)12-25-15-8-6-14(7-9-15)19(23)11-10-16-17(21)4-3-5-18(16)22/h3-13,24H,1-2H3/b11-10+,20-12-.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one?
(E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one has a molecular weight of 377.27 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 141305455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).