3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one

C19H18ClNO3 — CID 5010885

IUPAC3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one
SMILESCOc1ccc(C2C=C(Nc3cc(Cl)ccc3O)CC(=O)C2)cc1
InChIInChI=1S/C19H18ClNO3/c1-24-17-5-2-12(3-6-17)13-8-15(11-16(22)9-13)21-18-10-14(20)4-7-19(18)23/h2-8,10,13,21,23H,9,11H2,1H3
InChIKeyLQSQDYYHPRJWGX-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.50
Rot. Bonds4

About 3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one

3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one (PubChem CID 5010885) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one
PubChem CID5010885
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one
SMILESCOc1ccc(C2C=C(Nc3cc(Cl)ccc3O)CC(=O)C2)cc1
InChIInChI=1S/C19H18ClNO3/c1-24-17-5-2-12(3-6-17)13-8-15(11-16(22)9-13)21-18-10-14(20)4-7-19(18)23/h2-8,10,13,21,23H,9,11H2,1H3
InChIKeyLQSQDYYHPRJWGX-UHFFFAOYSA-N
XLogP4.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one?
The IUPAC name of 3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one (CID 5010885) is 3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one is COc1ccc(C2C=C(Nc3cc(Cl)ccc3O)CC(=O)C2)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one?
The InChIKey is LQSQDYYHPRJWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-24-17-5-2-12(3-6-17)13-8-15(11-16(22)9-13)21-18-10-14(20)4-7-19(18)23/h2-8,10,13,21,23H,9,11H2,1H3.
What are the key properties of 3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one?
3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one has a molecular weight of 343.81 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyanilino)-5-(4-methoxyphenyl)cyclohex-3-en-1-one is sourced from PubChem (CID 5010885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).