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

C24H24O5 — CID 44669858

IUPAC[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate
SMILESCOc1ccc(-c2c(C)c3ccc(OC(=O)C4CCCCC4)cc3oc2=O)cc1
InChIInChI=1S/C24H24O5/c1-15-20-13-12-19(28-23(25)17-6-4-3-5-7-17)14-21(20)29-24(26)22(15)16-8-10-18(27-2)11-9-16/h8-14,17H,3-7H2,1-2H3
InChIKeyAUOVFHAMRVMSHK-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.26
Rot. Bonds4

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

[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate (PubChem CID 44669858) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate
PubChem CID44669858
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate
SMILESCOc1ccc(-c2c(C)c3ccc(OC(=O)C4CCCCC4)cc3oc2=O)cc1
InChIInChI=1S/C24H24O5/c1-15-20-13-12-19(28-23(25)17-6-4-3-5-7-17)14-21(20)29-24(26)22(15)16-8-10-18(27-2)11-9-16/h8-14,17H,3-7H2,1-2H3
InChIKeyAUOVFHAMRVMSHK-UHFFFAOYSA-N
XLogP5.26
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate 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-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopentanecarboxylate
CID 18266819
3-(4-methoxyphenyl)-4-methyl-7-[(4-methylphenyl)methoxy]chromen-2-one
CID 44963741
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496
(4-methyl-2-oxo-3-phenylchromen-7-yl) 2-methoxybenzoate
CID 44963548
3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
CID 2372490
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate
CID 7747103
[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
CID 7198400
[3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 4966268

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate (CID 44669858) is [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate is COc1ccc(-c2c(C)c3ccc(OC(=O)C4CCCCC4)cc3oc2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate?
The InChIKey is AUOVFHAMRVMSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5/c1-15-20-13-12-19(28-23(25)17-6-4-3-5-7-17)14-21(20)29-24(26)22(15)16-8-10-18(27-2)11-9-16/h8-14,17H,3-7H2,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate?
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate has a molecular weight of 392.45 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate is sourced from PubChem (CID 44669858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).