3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C21H18Cl2O3 — CID 76808016

IUPAC3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCOc1ccc(-c2ccc(Cl)cc2Cl)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C21H18Cl2O3/c1-26-18-7-4-11(15-6-5-14(22)10-17(15)23)9-16(18)19-20(24)12-2-3-13(8-12)21(19)25/h4-7,9-10,12-13,24H,2-3,8H2,1H3
InChIKeyRQHLAJFXLSYZFF-UHFFFAOYSA-N
MW389.28 g/mol
LogP5.94
Rot. Bonds3

About 3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 76808016) has the molecular formula C21H18Cl2O3 and a molecular weight of 389.28 g/mol. Its IUPAC name is 3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID76808016
Molecular FormulaC21H18Cl2O3
Molecular Weight389.28 g/mol
Exact Mass388.06
IUPAC Name3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCOc1ccc(-c2ccc(Cl)cc2Cl)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C21H18Cl2O3/c1-26-18-7-4-11(15-6-5-14(22)10-17(15)23)9-16(18)19-20(24)12-2-3-13(8-12)21(19)25/h4-7,9-10,12-13,24H,2-3,8H2,1H3
InChIKeyRQHLAJFXLSYZFF-UHFFFAOYSA-N
XLogP5.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5R)-3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509707
(1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667828
(1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667776
3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76808003
3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76808055
3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76807970
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one
CID 152776118
3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one
CID 76807956
(1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667866
(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 88576181
(1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667772
4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 76808013

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 76808016) is 3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is COc1ccc(-c2ccc(Cl)cc2Cl)cc1C1=C(O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is RQHLAJFXLSYZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2O3/c1-26-18-7-4-11(15-6-5-14(22)10-17(15)23)9-16(18)19-20(24)12-2-3-13(8-12)21(19)25/h4-7,9-10,12-13,24H,2-3,8H2,1H3.
What are the key properties of 3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 389.28 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 76808016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).