ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate

C29H22O5 — CID 164686101

IUPACethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3ccccc3oc2c(-c2ccc(OC)cc2)c1-c1ccccc1
InChIInChI=1S/C29H22O5/c1-3-33-29(31)22-17-23-27(30)21-11-7-8-12-24(21)34-28(23)26(19-13-15-20(32-2)16-14-19)25(22)18-9-5-4-6-10-18/h4-17H,3H2,1-2H3
InChIKeyCTJPQEASCLYSOB-UHFFFAOYSA-N
MW450.49 g/mol
LogP6.47
Rot. Bonds5

About ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate

ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate (PubChem CID 164686101) has the molecular formula C29H22O5 and a molecular weight of 450.49 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate
PubChem CID164686101
Molecular FormulaC29H22O5
Molecular Weight450.49 g/mol
Exact Mass450.15
IUPAC Nameethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3ccccc3oc2c(-c2ccc(OC)cc2)c1-c1ccccc1
InChIInChI=1S/C29H22O5/c1-3-33-29(31)22-17-23-27(30)21-11-7-8-12-24(21)34-28(23)26(19-13-15-20(32-2)16-14-19)25(22)18-9-5-4-6-10-18/h4-17H,3H2,1-2H3
InChIKeyCTJPQEASCLYSOB-UHFFFAOYSA-N
XLogP6.47
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate 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 ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate (CID 164686101) is ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate is CCOC(=O)c1cc2c(=O)c3ccccc3oc2c(-c2ccc(OC)cc2)c1-c1ccccc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate?
The InChIKey is CTJPQEASCLYSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O5/c1-3-33-29(31)22-17-23-27(30)21-11-7-8-12-24(21)34-28(23)26(19-13-15-20(32-2)16-14-19)25(22)18-9-5-4-6-10-18/h4-17H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate?
ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate is sourced from PubChem (CID 164686101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).