[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate

C25H22FNO5 — CID 19186433

IUPAC[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C25H22FNO5/c26-18-10-6-16(7-11-18)8-13-23(28)31-20-12-9-17-14-21(25(30)32-22(17)15-20)24(29)27-19-4-2-1-3-5-19/h6-15,19H,1-5H2,(H,27,29)/b13-8+
InChIKeyIPDPCQXGELUDGZ-MDWZMJQESA-N
MW435.45 g/mol
LogP4.61
Rot. Bonds5

About [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate

[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 19186433) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID19186433
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C25H22FNO5/c26-18-10-6-16(7-11-18)8-13-23(28)31-20-12-9-17-14-21(25(30)32-22(17)15-20)24(29)27-19-4-2-1-3-5-19/h6-15,19H,1-5H2,(H,27,29)/b13-8+
InChIKeyIPDPCQXGELUDGZ-MDWZMJQESA-N
XLogP4.61
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 19186433) is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(F)cc1)Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1.
What is the InChIKey of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is IPDPCQXGELUDGZ-MDWZMJQESA-N. The full InChI is InChI=1S/C25H22FNO5/c26-18-10-6-16(7-11-18)8-13-23(28)31-20-12-9-17-14-21(25(30)32-22(17)15-20)24(29)27-19-4-2-1-3-5-19/h6-15,19H,1-5H2,(H,27,29)/b13-8+.
What are the key properties of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 435.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 19186433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).