[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate

C25H20O6 — CID 2006572

IUPAC[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate
SMILESCOc1cccc(Oc2c(C)oc3cc(OC(=O)c4ccccc4C)ccc3c2=O)c1
InChIInChI=1S/C25H20O6/c1-15-7-4-5-10-20(15)25(27)31-19-11-12-21-22(14-19)29-16(2)24(23(21)26)30-18-9-6-8-17(13-18)28-3/h4-14H,1-3H3
InChIKeyBSSVVEPZMQSSAV-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.43
Rot. Bonds5

About [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate

[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate (PubChem CID 2006572) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate
PubChem CID2006572
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate
SMILESCOc1cccc(Oc2c(C)oc3cc(OC(=O)c4ccccc4C)ccc3c2=O)c1
InChIInChI=1S/C25H20O6/c1-15-7-4-5-10-20(15)25(27)31-19-11-12-21-22(14-19)29-16(2)24(23(21)26)30-18-9-6-8-17(13-18)28-3/h4-14H,1-3H3
InChIKeyBSSVVEPZMQSSAV-UHFFFAOYSA-N
XLogP5.43
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274429
(2S)-2-[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxypropanoate
CID 6972935
[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163152229
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] N,N-diphenylcarbamate
CID 2044143
2-methyl-3-phenoxy-7-[(1S)-1-phenylethoxy]chromen-4-one
CID 1109327
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
methyl 4-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxymethyl]benzoate
CID 1286937
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923
ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2005277
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate?
The IUPAC name of [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate (CID 2006572) is [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate.
What is the SMILES notation for [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate?
The canonical SMILES for [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate is COc1cccc(Oc2c(C)oc3cc(OC(=O)c4ccccc4C)ccc3c2=O)c1.
What is the InChIKey of [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate?
The InChIKey is BSSVVEPZMQSSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-15-7-4-5-10-20(15)25(27)31-19-11-12-21-22(14-19)29-16(2)24(23(21)26)30-18-9-6-8-17(13-18)28-3/h4-14H,1-3H3.
What are the key properties of [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate?
[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate has a molecular weight of 416.43 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate is sourced from PubChem (CID 2006572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).