2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one

C17H15ClO2 — CID 18996323

IUPAC2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1Cc1ccc2c(Cl)cccc2c1
InChIInChI=1S/C17H15ClO2/c18-15-4-1-3-12-9-11(7-8-13(12)15)10-14-16(19)5-2-6-17(14)20/h1,3-4,7-9,19H,2,5-6,10H2
InChIKeyBWVFUNHEPOLZMV-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.60
Rot. Bonds2

About 2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one

2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 18996323) has the molecular formula C17H15ClO2 and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID18996323
Molecular FormulaC17H15ClO2
Molecular Weight286.76 g/mol
Exact Mass286.08
IUPAC Name2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1Cc1ccc2c(Cl)cccc2c1
InChIInChI=1S/C17H15ClO2/c18-15-4-1-3-12-9-11(7-8-13(12)15)10-14-16(19)5-2-6-17(14)20/h1,3-4,7-9,19H,2,5-6,10H2
InChIKeyBWVFUNHEPOLZMV-UHFFFAOYSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one (CID 18996323) is 2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1Cc1ccc2c(Cl)cccc2c1.
What is the InChIKey of 2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is BWVFUNHEPOLZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO2/c18-15-4-1-3-12-9-11(7-8-13(12)15)10-14-16(19)5-2-6-17(14)20/h1,3-4,7-9,19H,2,5-6,10H2.
What are the key properties of 2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 286.76 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloronaphthalen-2-yl)methyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 18996323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).