4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one

C17H12Cl2O4 — CID 18291345

IUPAC4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(COc3ccc(Cl)cc3Cl)cc(=O)oc12
InChIInChI=1S/C17H12Cl2O4/c1-9-14(20)4-3-12-10(6-16(21)23-17(9)12)8-22-15-5-2-11(18)7-13(15)19/h2-7,20H,8H2,1H3
InChIKeyUYPBNRQITOXKLW-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.69
Rot. Bonds3

About 4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one

4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 18291345) has the molecular formula C17H12Cl2O4 and a molecular weight of 351.19 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID18291345
Molecular FormulaC17H12Cl2O4
Molecular Weight351.19 g/mol
Exact Mass350.01
IUPAC Name4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(COc3ccc(Cl)cc3Cl)cc(=O)oc12
InChIInChI=1S/C17H12Cl2O4/c1-9-14(20)4-3-12-10(6-16(21)23-17(9)12)8-22-15-5-2-11(18)7-13(15)19/h2-7,20H,8H2,1H3
InChIKeyUYPBNRQITOXKLW-UHFFFAOYSA-N
XLogP4.69
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-dichlorophenoxy)methyl]-6-methoxychromen-2-one
CID 25154800
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702844
7-[(3,4-dichlorophenyl)methoxy]-4-ethyl-8-methylchromen-2-one
CID 2299030
[7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methoxy]-8-methyl-2-oxochromen-4-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 98364352
[7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methoxy]-8-methyl-2-oxochromen-4-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 98364350
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
4-ethyl-7-[(2-fluorophenyl)methoxy]-8-methylchromen-2-one
CID 881970
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 8874303
4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one
CID 8512465
7-[(3-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one
CID 969830
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
6,8-dichloro-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one
CID 2121643

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one (CID 18291345) is 4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(COc3ccc(Cl)cc3Cl)cc(=O)oc12.
What is the InChIKey of 4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is UYPBNRQITOXKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O4/c1-9-14(20)4-3-12-10(6-16(21)23-17(9)12)8-22-15-5-2-11(18)7-13(15)19/h2-7,20H,8H2,1H3.
What are the key properties of 4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one?
4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 351.19 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 18291345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).