[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate

C26H22O8 — CID 4838182

IUPAC[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate
SMILESCOc1ccc(OC)c(-c2cc3ccc(OC(=O)c4c(OC)cccc4OC)cc3oc2=O)c1
InChIInChI=1S/C26H22O8/c1-29-16-10-11-20(30-2)18(13-16)19-12-15-8-9-17(14-23(15)34-25(19)27)33-26(28)24-21(31-3)6-5-7-22(24)32-4/h5-14H,1-4H3
InChIKeyVVBKDXVCYIKFSZ-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.71
Rot. Bonds7

About [3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate

[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate (PubChem CID 4838182) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is [3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate
PubChem CID4838182
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate
SMILESCOc1ccc(OC)c(-c2cc3ccc(OC(=O)c4c(OC)cccc4OC)cc3oc2=O)c1
InChIInChI=1S/C26H22O8/c1-29-16-10-11-20(30-2)18(13-16)19-12-15-8-9-17(14-23(15)34-25(19)27)33-26(28)24-21(31-3)6-5-7-22(24)32-4/h5-14H,1-4H3
InChIKeyVVBKDXVCYIKFSZ-UHFFFAOYSA-N
XLogP4.71
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 4966436
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464
[3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate
CID 4964484
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1383596
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
CID 44963598
7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155816497
7-methoxy-3-(3-methylphenyl)chromen-2-one
CID 87584032
methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate
CID 91688788
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate (CID 4838182) is [3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate is COc1ccc(OC)c(-c2cc3ccc(OC(=O)c4c(OC)cccc4OC)cc3oc2=O)c1.
What is the InChIKey of [3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate?
The InChIKey is VVBKDXVCYIKFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O8/c1-29-16-10-11-20(30-2)18(13-16)19-12-15-8-9-17(14-23(15)34-25(19)27)33-26(28)24-21(31-3)6-5-7-22(24)32-4/h5-14H,1-4H3.
What are the key properties of [3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate?
[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate has a molecular weight of 462.45 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 4838182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).