1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one

C18H25ClO2 — CID 18687695

IUPAC1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one
SMILESCC(C)(Cl)CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCC2
InChIInChI=1S/C18H25ClO2/c1-17(2,3)14-10-13(15(20)11-18(4,5)19)9-12-7-6-8-21-16(12)14/h9-10H,6-8,11H2,1-5H3
InChIKeyRKGJPCYUQMZYIS-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.90
Rot. Bonds3

About 1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one

1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one (PubChem CID 18687695) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one
PubChem CID18687695
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one
SMILESCC(C)(Cl)CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCC2
InChIInChI=1S/C18H25ClO2/c1-17(2,3)14-10-13(15(20)11-18(4,5)19)9-12-7-6-8-21-16(12)14/h9-10H,6-8,11H2,1-5H3
InChIKeyRKGJPCYUQMZYIS-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-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

3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 53312471
9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid
CID 57367897
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one
CID 22905863
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one
CID 82244841
8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 22716850
5-bromo-8-tert-butyl-6-methyl-3,4-dihydro-2H-chromene
CID 134205934
3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid
CID 117454486
1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 58909934
1-(6-chloro-3,4-dihydro-2H-chromen-8-yl)ethanone
CID 10560433
9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
CID 43154967
3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid
CID 117442454
ethyl 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-carboxylate
CID 116986435

Frequently Asked Questions

What is the IUPAC name of 1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one?
The IUPAC name of 1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one (CID 18687695) is 1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one.
What is the SMILES notation for 1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one?
The canonical SMILES for 1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one is CC(C)(Cl)CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCC2.
What is the InChIKey of 1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one?
The InChIKey is RKGJPCYUQMZYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-17(2,3)14-10-13(15(20)11-18(4,5)19)9-12-7-6-8-21-16(12)14/h9-10H,6-8,11H2,1-5H3.
What are the key properties of 1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one?
1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one has a molecular weight of 308.85 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one is sourced from PubChem (CID 18687695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).