[3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C29H23NO7 — CID 2240868

IUPAC[3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCC[C@@H](C)N1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(Oc5cccc(C)c5)coc4c3)cc2C1=O
InChIInChI=1S/C29H23NO7/c1-4-17(3)30-27(32)21-10-8-18(13-23(21)28(30)33)29(34)37-20-9-11-22-24(14-20)35-15-25(26(22)31)36-19-7-5-6-16(2)12-19/h5-15,17H,4H2,1-3H3/t17-/m1/s1
InChIKeyBRPUZUURSQGJKQ-QGZVFWFLSA-N
MW497.50 g/mol
LogP5.51
Rot. Bonds6

About [3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate

[3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2240868) has the molecular formula C29H23NO7 and a molecular weight of 497.50 g/mol. Its IUPAC name is [3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID2240868
Molecular FormulaC29H23NO7
Molecular Weight497.50 g/mol
Exact Mass497.15
IUPAC Name[3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCC[C@@H](C)N1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(Oc5cccc(C)c5)coc4c3)cc2C1=O
InChIInChI=1S/C29H23NO7/c1-4-17(3)30-27(32)21-10-8-18(13-23(21)28(30)33)29(34)37-20-9-11-22-24(14-20)35-15-25(26(22)31)36-19-7-5-6-16(2)12-19/h5-15,17H,4H2,1-3H3/t17-/m1/s1
InChIKeyBRPUZUURSQGJKQ-QGZVFWFLSA-N
XLogP5.51
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-methylphenoxy)-4-oxochromen-7-yl] 2-[(2S)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 2240604
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
[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] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4282780
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
CID 2011635
butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3364539
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 2240868) is [3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate is CC[C@@H](C)N1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(Oc5cccc(C)c5)coc4c3)cc2C1=O.
What is the InChIKey of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BRPUZUURSQGJKQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H23NO7/c1-4-17(3)30-27(32)21-10-8-18(13-23(21)28(30)33)29(34)37-20-9-11-22-24(14-20)35-15-25(26(22)31)36-19-7-5-6-16(2)12-19/h5-15,17H,4H2,1-3H3/t17-/m1/s1.
What are the key properties of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 5.51, 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] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2240868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).