[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate

C26H22O8 — CID 2240944

IUPAC[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)cc(=O)c2c1
InChIInChI=1S/C26H22O8/c1-29-20-8-6-5-7-17(20)26(28)33-16-9-10-21-18(13-16)19(27)14-22(34-21)15-11-23(30-2)25(32-4)24(12-15)31-3/h5-14H,1-4H3
InChIKeyCYPGFCFTRWEDBD-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.71
Rot. Bonds7

About [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate

[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate (PubChem CID 2240944) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate
PubChem CID2240944
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)cc(=O)c2c1
InChIInChI=1S/C26H22O8/c1-29-20-8-6-5-7-17(20)26(28)33-16-9-10-21-18(13-16)19(27)14-22(34-21)15-11-23(30-2)25(32-4)24(12-15)31-3/h5-14H,1-4H3
InChIKeyCYPGFCFTRWEDBD-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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-(2-methoxyphenyl)chromen-4-one
CID 676288
[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate
CID 71413141
2-methoxy-N-[2-(4-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568744
(4-methyl-2-oxo-3-phenylchromen-7-yl) 2-methoxybenzoate
CID 44963548
6-methoxy-2-phenylchromen-4-one;hydrate
CID 174958280
5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 18761939
3-(3,4,5-trimethoxyphenyl)benzo[f]chromen-1-one
CID 5073343
6-fluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 177477237
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxybenzoate
CID 110494411
2-(3,5-dimethylphenyl)-6-methoxychromen-4-one
CID 166633270
2-methoxy-N-[2-(3-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568743
[2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate
CID 71769634

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate?
The IUPAC name of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate (CID 2240944) is [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate.
What is the SMILES notation for [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate?
The canonical SMILES for [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)cc(=O)c2c1.
What is the InChIKey of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate?
The InChIKey is CYPGFCFTRWEDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O8/c1-29-20-8-6-5-7-17(20)26(28)33-16-9-10-21-18(13-16)19(27)14-22(34-21)15-11-23(30-2)25(32-4)24(12-15)31-3/h5-14H,1-4H3.
What are the key properties of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate?
[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate 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 [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate is sourced from PubChem (CID 2240944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).