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

C25H20O5 — CID 2936402

IUPAC[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate
SMILESCOc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccc(C)cc3)ccc2c1=O
InChIInChI=1S/C25H20O5/c1-15-8-10-17(11-9-15)25(27)30-18-12-13-20-22(14-18)29-16(2)23(24(20)26)19-6-4-5-7-21(19)28-3/h4-14H,1-3H3
InChIKeyQJIJVNHYQDPONM-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.30
Rot. Bonds4

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

[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate (PubChem CID 2936402) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate
PubChem CID2936402
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate
SMILESCOc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccc(C)cc3)ccc2c1=O
InChIInChI=1S/C25H20O5/c1-15-8-10-17(11-9-15)25(27)30-18-12-13-20-22(14-18)29-16(2)23(24(20)26)19-6-4-5-7-21(19)28-3/h4-14H,1-3H3
InChIKeyQJIJVNHYQDPONM-UHFFFAOYSA-N
XLogP5.30
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 889835
N-hydroxy-4-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163133949
ethyl 7-(furan-2-carbonyloxy)-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1303888
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
CID 2013877
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate
CID 1332781
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
(4-methyl-2-oxo-3-phenylchromen-7-yl) 2-methoxybenzoate
CID 44963548
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
7-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]-2-methyl-3-phenylchromen-4-one
CID 30766438
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate?
The IUPAC name of [3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate (CID 2936402) is [3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate.
What is the SMILES notation for [3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate?
The canonical SMILES for [3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate is COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccc(C)cc3)ccc2c1=O.
What is the InChIKey of [3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate?
The InChIKey is QJIJVNHYQDPONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-15-8-10-17(11-9-15)25(27)30-18-12-13-20-22(14-18)29-16(2)23(24(20)26)19-6-4-5-7-21(19)28-3/h4-14H,1-3H3.
What are the key properties of [3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate?
[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate has a molecular weight of 400.43 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate is sourced from PubChem (CID 2936402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).