6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one

C25H21ClO5 — CID 21000610

IUPAC6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one
SMILESCOc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H21ClO5/c1-15-4-6-16(7-5-15)14-30-25-23(27)19-13-18(26)9-11-20(19)31-24(25)17-8-10-21(28-2)22(12-17)29-3/h4-13H,14H2,1-3H3
InChIKeyVUMDYWVJBHSENL-UHFFFAOYSA-N
MW436.89 g/mol
LogP6.02
Rot. Bonds6

About 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one

6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one (PubChem CID 21000610) has the molecular formula C25H21ClO5 and a molecular weight of 436.89 g/mol. Its IUPAC name is 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one
PubChem CID21000610
Molecular FormulaC25H21ClO5
Molecular Weight436.89 g/mol
Exact Mass436.11
IUPAC Name6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one
SMILESCOc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H21ClO5/c1-15-4-6-16(7-5-15)14-30-25-23(27)19-13-18(26)9-11-20(19)31-24(25)17-8-10-21(28-2)22(12-17)29-3/h4-13H,14H2,1-3H3
InChIKeyVUMDYWVJBHSENL-UHFFFAOYSA-N
XLogP6.02
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.89
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)chromen-4-one
CID 21000612
3-[(4-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999860
6-chloro-3-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746678
propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21000621
3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999859
2-(4-chlorophenyl)-3-[(4-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999721
6-chloro-3-ethoxy-2-(4-methylphenyl)chromen-4-one
CID 7746663
6-chloro-3-[(2-fluorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746679
2-(3,4-dimethoxyphenyl)-6-(hydroxymethyl)-3-methoxychromen-4-one
CID 58427526
6-chloro-2-(4-chlorophenyl)-3-[(3-chlorophenyl)methoxy]chromen-4-one
CID 21000417
6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one
CID 21001413
6-chloro-2-(furan-3-yl)-3-phenylmethoxychromen-4-one
CID 102287336

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one?
The IUPAC name of 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one (CID 21000610) is 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one.
What is the SMILES notation for 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one?
The canonical SMILES for 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one is COc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCc2ccc(C)cc2)cc1OC.
What is the InChIKey of 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one?
The InChIKey is VUMDYWVJBHSENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO5/c1-15-4-6-16(7-5-15)14-30-25-23(27)19-13-18(26)9-11-20(19)31-24(25)17-8-10-21(28-2)22(12-17)29-3/h4-13H,14H2,1-3H3.
What are the key properties of 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one?
6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one has a molecular weight of 436.89 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one is sourced from PubChem (CID 21000610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).