2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one

C17H18O2 — CID 143038884

IUPAC2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)CC(CC1=CCCC=C1)C2=O
InChIInChI=1S/C17H18O2/c1-19-15-7-8-16-13(11-15)10-14(17(16)18)9-12-5-3-2-4-6-12/h3,5-8,11,14H,2,4,9-10H2,1H3
InChIKeyXEPKMBIFRDVZLQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.72
Rot. Bonds3

About 2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one

2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one (PubChem CID 143038884) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one
PubChem CID143038884
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)CC(CC1=CCCC=C1)C2=O
InChIInChI=1S/C17H18O2/c1-19-15-7-8-16-13(11-15)10-14(17(16)18)9-12-5-3-2-4-6-12/h3,5-8,11,14H,2,4,9-10H2,1H3
InChIKeyXEPKMBIFRDVZLQ-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 45120123
2-(2-hydroxyethyl)-5-methoxy-2,3-dihydroinden-1-one;5-methoxy-2,3-dihydroinden-1-one
CID 158259369
(2R)-6-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 98053581
5-methoxy-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydroinden-1-one
CID 22273782
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
CID 121008324
2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one
CID 154720213
(5S,11S)-2,8-dimethoxy-5,11-dimethyl-5,6,11,12-tetrahydrochrysene
CID 10543706
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
7-methoxy-3-methyl-2,3-dihydro-1H-isoquinolin-4-one
CID 134913718

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one (CID 143038884) is 2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one is COc1ccc2c(c1)CC(CC1=CCCC=C1)C2=O.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one?
The InChIKey is XEPKMBIFRDVZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-19-15-7-8-16-13(11-15)10-14(17(16)18)9-12-5-3-2-4-6-12/h3,5-8,11,14H,2,4,9-10H2,1H3.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one?
2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 143038884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).