3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one

C22H25ClO2 — CID 174210353

IUPAC3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one
SMILESCC(=O)C(C)(c1ccc2c(c1)CCC(C)(C)O2)c1cc(Cl)ccc1C
InChIInChI=1S/C22H25ClO2/c1-14-6-8-18(23)13-19(14)22(5,15(2)24)17-7-9-20-16(12-17)10-11-21(3,4)25-20/h6-9,12-13H,10-11H2,1-5H3
InChIKeyGEELHUXXIAEVLY-UHFFFAOYSA-N
MW356.89 g/mol
LogP5.65
Rot. Bonds3

About 3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one

3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one (PubChem CID 174210353) has the molecular formula C22H25ClO2 and a molecular weight of 356.89 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one
PubChem CID174210353
Molecular FormulaC22H25ClO2
Molecular Weight356.89 g/mol
Exact Mass356.15
IUPAC Name3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one
SMILESCC(=O)C(C)(c1ccc2c(c1)CCC(C)(C)O2)c1cc(Cl)ccc1C
InChIInChI=1S/C22H25ClO2/c1-14-6-8-18(23)13-19(14)22(5,15(2)24)17-7-9-20-16(12-17)10-11-21(3,4)25-20/h6-9,12-13H,10-11H2,1-5H3
InChIKeyGEELHUXXIAEVLY-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.89
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 130227648
6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 11769444
5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid
CID 174210300
2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid
CID 117097203
2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propan-2-ol
CID 84685961
2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid
CID 87681776
N-(2,2-dimethyl-3,4-dihydrochromen-6-yl)benzamide
CID 139221686
5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid
CID 130231068
7-chloro-6-fluoro-2,2-dimethyl-3,4-dihydrochromene
CID 171787942
methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate
CID 44584092
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
2-amino-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-1-one
CID 84696853

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one (CID 174210353) is 3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one is CC(=O)C(C)(c1ccc2c(c1)CCC(C)(C)O2)c1cc(Cl)ccc1C.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one?
The InChIKey is GEELHUXXIAEVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO2/c1-14-6-8-18(23)13-19(14)22(5,15(2)24)17-7-9-20-16(12-17)10-11-21(3,4)25-20/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of 3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one?
3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one has a molecular weight of 356.89 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one is sourced from PubChem (CID 174210353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).