6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one

C20H25ClO3 — CID 70358868

IUPAC6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one
SMILESC=C(c1c(Cl)cccc1C1CCCCCC1)C1CC(O)CC(=O)O1
InChIInChI=1S/C20H25ClO3/c1-13(18-11-15(22)12-19(23)24-18)20-16(9-6-10-17(20)21)14-7-4-2-3-5-8-14/h6,9-10,14-15,18,22H,1-5,7-8,11-12H2
InChIKeyCRPGNFDQLXTXRL-UHFFFAOYSA-N
MW348.87 g/mol
LogP4.86
Rot. Bonds3

About 6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one

6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one (PubChem CID 70358868) has the molecular formula C20H25ClO3 and a molecular weight of 348.87 g/mol. Its IUPAC name is 6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one
PubChem CID70358868
Molecular FormulaC20H25ClO3
Molecular Weight348.87 g/mol
Exact Mass348.15
IUPAC Name6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one
SMILESC=C(c1c(Cl)cccc1C1CCCCCC1)C1CC(O)CC(=O)O1
InChIInChI=1S/C20H25ClO3/c1-13(18-11-15(22)12-19(23)24-18)20-16(9-6-10-17(20)21)14-7-4-2-3-5-8-14/h6,9-10,14-15,18,22H,1-5,7-8,11-12H2
InChIKeyCRPGNFDQLXTXRL-UHFFFAOYSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one (CID 70358868) is 6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one is C=C(c1c(Cl)cccc1C1CCCCCC1)C1CC(O)CC(=O)O1.
What is the InChIKey of 6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is CRPGNFDQLXTXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO3/c1-13(18-11-15(22)12-19(23)24-18)20-16(9-6-10-17(20)21)14-7-4-2-3-5-8-14/h6,9-10,14-15,18,22H,1-5,7-8,11-12H2.
What are the key properties of 6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one?
6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 348.87 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-chloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70358868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).