6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one

C18H14Cl2O4 — CID 1267930

IUPAC6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3cc(Cl)cc(Cl)c3oc2=O)cc1OC
InChIInChI=1S/C18H14Cl2O4/c1-9-12-7-11(19)8-13(20)17(12)24-18(21)16(9)10-4-5-14(22-2)15(6-10)23-3/h4-8H,1-3H3
InChIKeyOLMFBYFLBDJHIF-UHFFFAOYSA-N
MW365.21 g/mol
LogP5.09
Rot. Bonds3

About 6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one

6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one (PubChem CID 1267930) has the molecular formula C18H14Cl2O4 and a molecular weight of 365.21 g/mol. Its IUPAC name is 6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
PubChem CID1267930
Molecular FormulaC18H14Cl2O4
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Name6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3cc(Cl)cc(Cl)c3oc2=O)cc1OC
InChIInChI=1S/C18H14Cl2O4/c1-9-12-7-11(19)8-13(20)17(12)24-18(21)16(9)10-4-5-14(22-2)15(6-10)23-3/h4-8H,1-3H3
InChIKeyOLMFBYFLBDJHIF-UHFFFAOYSA-N
XLogP5.09
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.21
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2,4-dichlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963449
6,8-dichloro-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155815336
3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one
CID 71609165
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963485
ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate
CID 19105287
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963509
3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 7198745
3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
CID 2372490
5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole
CID 11440150
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963500
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one
CID 95401053

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The IUPAC name of 6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one (CID 1267930) is 6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one.
What is the SMILES notation for 6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The canonical SMILES for 6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one is COc1ccc(-c2c(C)c3cc(Cl)cc(Cl)c3oc2=O)cc1OC.
What is the InChIKey of 6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The InChIKey is OLMFBYFLBDJHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2O4/c1-9-12-7-11(19)8-13(20)17(12)24-18(21)16(9)10-4-5-14(22-2)15(6-10)23-3/h4-8H,1-3H3.
What are the key properties of 6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one has a molecular weight of 365.21 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one is sourced from PubChem (CID 1267930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).