1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C16H18O3 — CID 701957

IUPAC1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCOc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIInChI=1S/C16H18O3/c1-3-18-13-8-10(2)9-14-15(13)11-6-4-5-7-12(11)16(17)19-14/h8-9H,3-7H2,1-2H3
InChIKeyPXQSNYGKDLPGEB-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.38
Rot. Bonds2

About 1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 701957) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID701957
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCOc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIInChI=1S/C16H18O3/c1-3-18-13-8-10(2)9-14-15(13)11-6-4-5-7-12(11)16(17)19-14/h8-9H,3-7H2,1-2H3
InChIKeyPXQSNYGKDLPGEB-UHFFFAOYSA-N
XLogP3.38
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1187308
9-[(4-ethenylphenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 854116
5-methyl-4-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxymethyl]furan-2-carboxylic acid
CID 1312855
9-[(2-chlorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3724220
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide
CID 3724496
1-[2-(3-methoxyphenyl)-2-oxoethoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 4914746
9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 4245262
methyl 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 2867068
methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 854485
2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 4974144
9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3777908

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 701957) is 1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CCOc1cc(C)cc2oc(=O)c3c(c12)CCCC3.
What is the InChIKey of 1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is PXQSNYGKDLPGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-18-13-8-10(2)9-14-15(13)11-6-4-5-7-12(11)16(17)19-14/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 258.32 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 701957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).