[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate

C25H20O7 — CID 1182982

IUPAC[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cccc(C)c4)coc3c2)cc1OC
InChIInChI=1S/C25H20O7/c1-15-5-4-6-17(11-15)31-23-14-30-21-13-18(8-9-19(21)24(23)26)32-25(27)16-7-10-20(28-2)22(12-16)29-3/h4-14H,1-3H3
InChIKeyTXFAGLQNJMQRAS-UHFFFAOYSA-N
MW432.43 g/mol
LogP5.13
Rot. Bonds6

About [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate

[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate (PubChem CID 1182982) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
PubChem CID1182982
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cccc(C)c4)coc3c2)cc1OC
InChIInChI=1S/C25H20O7/c1-15-5-4-6-17(11-15)31-23-14-30-21-13-18(8-9-19(21)24(23)26)32-25(27)16-7-10-20(28-2)22(12-16)29-3/h4-14H,1-3H3
InChIKeyTXFAGLQNJMQRAS-UHFFFAOYSA-N
XLogP5.13
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate
CID 1185774
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 2240868
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
CID 1181427
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138893
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138892
[3-(4-methylphenoxy)-4-oxochromen-7-yl] 2-[(2S)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 2240604
3-(4-methoxyphenoxy)-7-[(3-methylphenyl)methoxy]chromen-4-one
CID 1033895

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate (CID 1182982) is [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cccc(C)c4)coc3c2)cc1OC.
What is the InChIKey of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate?
The InChIKey is TXFAGLQNJMQRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O7/c1-15-5-4-6-17(11-15)31-23-14-30-21-13-18(8-9-19(21)24(23)26)32-25(27)16-7-10-20(28-2)22(12-16)29-3/h4-14H,1-3H3.
What are the key properties of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate?
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate has a molecular weight of 432.43 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 1182982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).