3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C22H19ClF2O2 — CID 76807970

IUPAC3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2c(F)cc(Cl)cc2F)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C22H19ClF2O2/c1-2-11-3-4-12(19-17(24)9-15(23)10-18(19)25)8-16(11)20-21(26)13-5-6-14(7-13)22(20)27/h3-4,8-10,13-14,26H,2,5-7H2,1H3
InChIKeyKVNVSFLHACKJFE-UHFFFAOYSA-N
MW388.84 g/mol
LogP6.12
Rot. Bonds3

About 3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 76807970) has the molecular formula C22H19ClF2O2 and a molecular weight of 388.84 g/mol. Its IUPAC name is 3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID76807970
Molecular FormulaC22H19ClF2O2
Molecular Weight388.84 g/mol
Exact Mass388.10
IUPAC Name3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2c(F)cc(Cl)cc2F)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C22H19ClF2O2/c1-2-11-3-4-12(19-17(24)9-15(23)10-18(19)25)8-16(11)20-21(26)13-5-6-14(7-13)22(20)27/h3-4,8-10,13-14,26H,2,5-7H2,1H3
InChIKeyKVNVSFLHACKJFE-UHFFFAOYSA-N
XLogP6.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.84
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 76807970) is 3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(-c2c(F)cc(Cl)cc2F)cc1C1=C(O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is KVNVSFLHACKJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2O2/c1-2-11-3-4-12(19-17(24)9-15(23)10-18(19)25)8-16(11)20-21(26)13-5-6-14(7-13)22(20)27/h3-4,8-10,13-14,26H,2,5-7H2,1H3.
What are the key properties of 3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 388.84 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 76807970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).