3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C21H19ClO3 — CID 5224612

IUPAC3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(OCc2ccc(Cl)cc2)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C21H19ClO3/c1-13-19(24-12-14-6-8-15(22)9-7-14)11-10-17-16-4-2-3-5-18(16)21(23)25-20(13)17/h6-11H,2-5,12H2,1H3
InChIKeyXZCLHTGMVZQBJA-UHFFFAOYSA-N
MW354.83 g/mol
LogP5.21
Rot. Bonds3

About 3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 5224612) has the molecular formula C21H19ClO3 and a molecular weight of 354.83 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID5224612
Molecular FormulaC21H19ClO3
Molecular Weight354.83 g/mol
Exact Mass354.10
IUPAC Name3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(OCc2ccc(Cl)cc2)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C21H19ClO3/c1-13-19(24-12-14-6-8-15(22)9-7-14)11-10-17-16-4-2-3-5-18(16)21(23)25-20(13)17/h6-11H,2-5,12H2,1H3
InChIKeyXZCLHTGMVZQBJA-UHFFFAOYSA-N
XLogP5.21
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.83
LogP ≤ 55.21
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

6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 7672809
3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1307087
3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20987024
5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 1320902
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 843211
4-methyl-3-propan-2-yloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2274082
3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1332998
(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 2055071
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) furan-2-carboxylate
CID 705656
N-(4-hydroxycyclohexyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 171389031
6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2888594
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1299986

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 5224612) is 3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is Cc1c(OCc2ccc(Cl)cc2)ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is XZCLHTGMVZQBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO3/c1-13-19(24-12-14-6-8-15(22)9-7-14)11-10-17-16-4-2-3-5-18(16)21(23)25-20(13)17/h6-11H,2-5,12H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 354.83 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 5224612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).