ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate

C30H23NO4 — CID 44629967

IUPACethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2oc1=O
InChIInChI=1S/C30H23NO4/c1-2-34-29(32)27-20-23-19-22(15-18-28(23)35-30(27)33)21-13-16-26(17-14-21)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,2H2,1H3
InChIKeyPQYVEQOPURSPHF-UHFFFAOYSA-N
MW461.52 g/mol
LogP7.11
Rot. Bonds6

About ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate

ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate (PubChem CID 44629967) has the molecular formula C30H23NO4 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate
PubChem CID44629967
Molecular FormulaC30H23NO4
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC Nameethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2oc1=O
InChIInChI=1S/C30H23NO4/c1-2-34-29(32)27-20-23-19-22(15-18-28(23)35-30(27)33)21-13-16-26(17-14-21)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,2H2,1H3
InChIKeyPQYVEQOPURSPHF-UHFFFAOYSA-N
XLogP7.11
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate?
The IUPAC name of ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate (CID 44629967) is ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate is CCOC(=O)c1cc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2oc1=O.
What is the InChIKey of ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate?
The InChIKey is PQYVEQOPURSPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO4/c1-2-34-29(32)27-20-23-19-22(15-18-28(23)35-30(27)33)21-13-16-26(17-14-21)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,2H2,1H3.
What are the key properties of ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate?
ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate is sourced from PubChem (CID 44629967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).