2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one

C19H19ClO4 — CID 2843274

IUPAC2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClO4/c20-12-9-7-11(8-10-12)17(18-13(21)3-1-4-14(18)22)19-15(23)5-2-6-16(19)24/h7-10,17,21,23H,1-6H2
InChIKeyUDEBKVVWHACBDZ-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.55
Rot. Bonds3

About 2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one

2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 2843274) has the molecular formula C19H19ClO4 and a molecular weight of 346.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID2843274
Molecular FormulaC19H19ClO4
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Name2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClO4/c20-12-9-7-11(8-10-12)17(18-13(21)3-1-4-14(18)22)19-15(23)5-2-6-16(19)24/h7-10,17,21,23H,1-6H2
InChIKeyUDEBKVVWHACBDZ-UHFFFAOYSA-N
XLogP4.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one (CID 2843274) is 2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is UDEBKVVWHACBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4/c20-12-9-7-11(8-10-12)17(18-13(21)3-1-4-14(18)22)19-15(23)5-2-6-16(19)24/h7-10,17,21,23H,1-6H2.
What are the key properties of 2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 346.81 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 2843274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).