6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C20H15Cl3O3 — CID 7672809

IUPAC6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1c(OCc2c(Cl)ccc(Cl)c2Cl)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C20H15Cl3O3/c1-10-17(25-9-14-15(21)6-7-16(22)18(14)23)8-5-12-11-3-2-4-13(11)20(24)26-19(10)12/h5-8H,2-4,9H2,1H3
InChIKeyPXAHLPASDGKXPG-UHFFFAOYSA-N
MW409.70 g/mol
LogP6.13
Rot. Bonds3

About 6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 7672809) has the molecular formula C20H15Cl3O3 and a molecular weight of 409.70 g/mol. Its IUPAC name is 6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID7672809
Molecular FormulaC20H15Cl3O3
Molecular Weight409.70 g/mol
Exact Mass408.01
IUPAC Name6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1c(OCc2c(Cl)ccc(Cl)c2Cl)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C20H15Cl3O3/c1-10-17(25-9-14-15(21)6-7-16(22)18(14)23)8-5-12-11-3-2-4-13(11)20(24)26-19(10)12/h5-8H,2-4,9H2,1H3
InChIKeyPXAHLPASDGKXPG-UHFFFAOYSA-N
XLogP6.13
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 7672809) is 6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is Cc1c(OCc2c(Cl)ccc(Cl)c2Cl)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of 6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is PXAHLPASDGKXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3O3/c1-10-17(25-9-14-15(21)6-7-16(22)18(14)23)8-5-12-11-3-2-4-13(11)20(24)26-19(10)12/h5-8H,2-4,9H2,1H3.
What are the key properties of 6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 409.70 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 7672809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).