6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one

C18H13Cl3O3 — CID 7832785

IUPAC6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(COc3cc(Cl)c(Cl)cc3Cl)c2cc1C
InChIInChI=1S/C18H13Cl3O3/c1-9-3-12-11(5-18(22)24-16(12)4-10(9)2)8-23-17-7-14(20)13(19)6-15(17)21/h3-7H,8H2,1-2H3
InChIKeyMVKKQKKLKGHZEP-UHFFFAOYSA-N
MW383.66 g/mol
LogP5.95
Rot. Bonds3

About 6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one

6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one (PubChem CID 7832785) has the molecular formula C18H13Cl3O3 and a molecular weight of 383.66 g/mol. Its IUPAC name is 6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
PubChem CID7832785
Molecular FormulaC18H13Cl3O3
Molecular Weight383.66 g/mol
Exact Mass381.99
IUPAC Name6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(COc3cc(Cl)c(Cl)cc3Cl)c2cc1C
InChIInChI=1S/C18H13Cl3O3/c1-9-3-12-11(5-18(22)24-16(12)4-10(9)2)8-23-17-7-14(20)13(19)6-15(17)21/h3-7H,8H2,1-2H3
InChIKeyMVKKQKKLKGHZEP-UHFFFAOYSA-N
XLogP5.95
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 55.95
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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Related Compounds

4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
CID 7757353
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
CID 23969072
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylchromen-2-one
CID 2913583
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
CID 7467569
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one
CID 1324405

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one (CID 7832785) is 6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one is Cc1cc2oc(=O)cc(COc3cc(Cl)c(Cl)cc3Cl)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one?
The InChIKey is MVKKQKKLKGHZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3O3/c1-9-3-12-11(5-18(22)24-16(12)4-10(9)2)8-23-17-7-14(20)13(19)6-15(17)21/h3-7H,8H2,1-2H3.
What are the key properties of 6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one?
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one has a molecular weight of 383.66 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one is sourced from PubChem (CID 7832785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).