benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate

C27H24O7 — CID 44963701

IUPACbenzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
SMILESCOc1ccc(-c2c(C)c3ccc(OCC(=O)OCc4ccccc4)cc3oc2=O)cc1OC
InChIInChI=1S/C27H24O7/c1-17-21-11-10-20(32-16-25(28)33-15-18-7-5-4-6-8-18)14-23(21)34-27(29)26(17)19-9-12-22(30-2)24(13-19)31-3/h4-14H,15-16H2,1-3H3
InChIKeyWZQLPUYURXVXCC-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.91
Rot. Bonds8

About benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate

benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate (PubChem CID 44963701) has the molecular formula C27H24O7 and a molecular weight of 460.48 g/mol. Its IUPAC name is benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namebenzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
PubChem CID44963701
Molecular FormulaC27H24O7
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC Namebenzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
SMILESCOc1ccc(-c2c(C)c3ccc(OCC(=O)OCc4ccccc4)cc3oc2=O)cc1OC
InChIInChI=1S/C27H24O7/c1-17-21-11-10-20(32-16-25(28)33-15-18-7-5-4-6-8-18)14-23(21)34-27(29)26(17)19-9-12-22(30-2)24(13-19)31-3/h4-14H,15-16H2,1-3H3
InChIKeyWZQLPUYURXVXCC-UHFFFAOYSA-N
XLogP4.91
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963485
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355
prop-2-enyl 2-(4-methyl-2-oxo-3-phenylchromen-7-yl)oxyacetate
CID 7198306
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963500
3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 7198745
7-[(2,4-dichlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963449
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
7-[(3-methoxyphenyl)methoxy]-4-methyl-3-phenylchromen-2-one
CID 44963511
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963509
3-(4-methoxyphenyl)-4-methyl-7-[(4-methylphenyl)methoxy]chromen-2-one
CID 44963741
benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 1182909
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 95397915

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate?
The IUPAC name of benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate (CID 44963701) is benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate?
The canonical SMILES for benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate is COc1ccc(-c2c(C)c3ccc(OCC(=O)OCc4ccccc4)cc3oc2=O)cc1OC.
What is the InChIKey of benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate?
The InChIKey is WZQLPUYURXVXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O7/c1-17-21-11-10-20(32-16-25(28)33-15-18-7-5-4-6-8-18)14-23(21)34-27(29)26(17)19-9-12-22(30-2)24(13-19)31-3/h4-14H,15-16H2,1-3H3.
What are the key properties of benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate?
benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate has a molecular weight of 460.48 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 44963701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).