7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one

C26H21ClO6 — CID 44963485

IUPAC7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(OCC(=O)c4ccc(Cl)cc4)cc3oc2=O)cc1OC
InChIInChI=1S/C26H21ClO6/c1-15-20-10-9-19(32-14-21(28)16-4-7-18(27)8-5-16)13-23(20)33-26(29)25(15)17-6-11-22(30-2)24(12-17)31-3/h4-13H,14H2,1-3H3
InChIKeyZRMLRAIPNICINR-UHFFFAOYSA-N
MW464.90 g/mol
LogP5.70
Rot. Bonds7

About 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one

7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one (PubChem CID 44963485) has the molecular formula C26H21ClO6 and a molecular weight of 464.90 g/mol. Its IUPAC name is 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
PubChem CID44963485
Molecular FormulaC26H21ClO6
Molecular Weight464.90 g/mol
Exact Mass464.10
IUPAC Name7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(OCC(=O)c4ccc(Cl)cc4)cc3oc2=O)cc1OC
InChIInChI=1S/C26H21ClO6/c1-15-20-10-9-19(32-14-21(28)16-4-7-18(27)8-5-16)13-23(20)33-26(29)25(15)17-6-11-22(30-2)24(12-17)31-3/h4-13H,14H2,1-3H3
InChIKeyZRMLRAIPNICINR-UHFFFAOYSA-N
XLogP5.70
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 44963701
3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 7198745
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963509
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963500
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343
3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
CID 2372490

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one (CID 44963485) is 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The canonical SMILES for 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one is COc1ccc(-c2c(C)c3ccc(OCC(=O)c4ccc(Cl)cc4)cc3oc2=O)cc1OC.
What is the InChIKey of 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The InChIKey is ZRMLRAIPNICINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClO6/c1-15-20-10-9-19(32-14-21(28)16-4-7-18(27)8-5-16)13-23(20)33-26(29)25(15)17-6-11-22(30-2)24(12-17)31-3/h4-13H,14H2,1-3H3.
What are the key properties of 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one has a molecular weight of 464.90 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one is sourced from PubChem (CID 44963485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).