1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one

C20H32O5S — CID 58144729

IUPAC1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCCOc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1OCC
InChIInChI=1S/C20H32O5S/c1-5-24-19-12-11-17(15-20(19)25-6-2)14-18(21)10-8-7-9-13-26(22,23)16(3)4/h11-12,15-16H,5-10,13-14H2,1-4H3
InChIKeyJKMDHHKBJWKKPT-UHFFFAOYSA-N
MW384.54 g/mol
LogP3.98
Rot. Bonds13

About 1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one

1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58144729) has the molecular formula C20H32O5S and a molecular weight of 384.54 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58144729
Molecular FormulaC20H32O5S
Molecular Weight384.54 g/mol
Exact Mass384.20
IUPAC Name1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCCOc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1OCC
InChIInChI=1S/C20H32O5S/c1-5-24-19-12-11-17(15-20(19)25-6-2)14-18(21)10-8-7-9-13-26(22,23)16(3)4/h11-12,15-16H,5-10,13-14H2,1-4H3
InChIKeyJKMDHHKBJWKKPT-UHFFFAOYSA-N
XLogP3.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145511
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145507
1-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
CID 58145480
1-(4-butoxy-3-ethoxyphenyl)butan-2-one
CID 82160747
1-(3-ethoxy-4-propan-2-yloxyphenyl)butan-2-one
CID 82160972
5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 58145441
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143978
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one (CID 58144729) is 1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one is CCOc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is JKMDHHKBJWKKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5S/c1-5-24-19-12-11-17(15-20(19)25-6-2)14-18(21)10-8-7-9-13-26(22,23)16(3)4/h11-12,15-16H,5-10,13-14H2,1-4H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 384.54 g/mol, XLogP of 3.98, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58144729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).