(E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one

C19H17Cl2FO — CID 126660977

IUPAC(E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one
SMILESCC(=O)/C(C)=C(\C)c1cc(Cl)cc(-c2ccc(Cl)c(F)c2)c1C
InChIInChI=1S/C19H17Cl2FO/c1-10(13(4)23)11(2)16-8-15(20)9-17(12(16)3)14-5-6-18(21)19(22)7-14/h5-9H,1-4H3/b11-10+
InChIKeyWJOUFDGBWCRULT-ZHACJKMWSA-N
MW351.25 g/mol
LogP6.49
Rot. Bonds3

About (E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one

(E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one (PubChem CID 126660977) has the molecular formula C19H17Cl2FO and a molecular weight of 351.25 g/mol. Its IUPAC name is (E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one
PubChem CID126660977
Molecular FormulaC19H17Cl2FO
Molecular Weight351.25 g/mol
Exact Mass350.06
IUPAC Name(E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one
SMILESCC(=O)/C(C)=C(\C)c1cc(Cl)cc(-c2ccc(Cl)c(F)c2)c1C
InChIInChI=1S/C19H17Cl2FO/c1-10(13(4)23)11(2)16-8-15(20)9-17(12(16)3)14-5-6-18(21)19(22)7-14/h5-9H,1-4H3/b11-10+
InChIKeyWJOUFDGBWCRULT-ZHACJKMWSA-N
XLogP6.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.25
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one?
The IUPAC name of (E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one (CID 126660977) is (E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one.
What is the SMILES notation for (E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one?
The canonical SMILES for (E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one is CC(=O)/C(C)=C(\C)c1cc(Cl)cc(-c2ccc(Cl)c(F)c2)c1C.
What is the InChIKey of (E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one?
The InChIKey is WJOUFDGBWCRULT-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H17Cl2FO/c1-10(13(4)23)11(2)16-8-15(20)9-17(12(16)3)14-5-6-18(21)19(22)7-14/h5-9H,1-4H3/b11-10+.
What are the key properties of (E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one?
(E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one has a molecular weight of 351.25 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-chloro-3-(4-chloro-3-fluorophenyl)-2-methylphenyl]-3-methylpent-3-en-2-one is sourced from PubChem (CID 126660977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).