4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C19H14Cl2O3 — CID 7185179

IUPAC4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(COc2cc(Cl)ccc2Cl)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C19H14Cl2O3/c20-14-4-5-16(21)18(9-14)23-10-13-8-19(22)24-17-7-12-3-1-2-11(12)6-15(13)17/h4-9H,1-3,10H2
InChIKeyAQXZNEQMVQRYHL-UHFFFAOYSA-N
MW361.22 g/mol
LogP5.17
Rot. Bonds3

About 4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 7185179) has the molecular formula C19H14Cl2O3 and a molecular weight of 361.22 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID7185179
Molecular FormulaC19H14Cl2O3
Molecular Weight361.22 g/mol
Exact Mass360.03
IUPAC Name4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(COc2cc(Cl)ccc2Cl)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C19H14Cl2O3/c20-14-4-5-16(21)18(9-14)23-10-13-8-19(22)24-17-7-12-3-1-2-11(12)6-15(13)17/h4-9H,1-3,10H2
InChIKeyAQXZNEQMVQRYHL-UHFFFAOYSA-N
XLogP5.17
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.22
LogP ≤ 55.17
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

4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 16518094
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 2635190
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
CID 2629700
4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55867836
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methoxy]-N-phenylbenzamide
CID 16521546
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 31851924
4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7768759
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,4,5-triethoxybenzoate
CID 16540849
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
4-[(2,4-dichlorophenoxy)methyl]-6-methoxychromen-2-one
CID 25154800
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
CID 2627936

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 7185179) is 4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=c1cc(COc2cc(Cl)ccc2Cl)c2cc3c(cc2o1)CCC3.
What is the InChIKey of 4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is AQXZNEQMVQRYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2O3/c20-14-4-5-16(21)18(9-14)23-10-13-8-19(22)24-17-7-12-3-1-2-11(12)6-15(13)17/h4-9H,1-3,10H2.
What are the key properties of 4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 361.22 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 7185179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).