ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate

C36H27NO3 — CID 139201220

IUPACethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C36H27NO3/c1-2-40-36(39)34-33(26-12-6-3-7-13-26)31-23-20-27(24-32(31)35(34)38)25-18-21-30(22-19-25)37(28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-24H,2H2,1H3
InChIKeyRHKCFGFLNHKKFS-UHFFFAOYSA-N
MW521.62 g/mol
LogP8.38
Rot. Bonds7

About ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate

ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate (PubChem CID 139201220) has the molecular formula C36H27NO3 and a molecular weight of 521.62 g/mol. Its IUPAC name is ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate
PubChem CID139201220
Molecular FormulaC36H27NO3
Molecular Weight521.62 g/mol
Exact Mass521.20
IUPAC Nameethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C36H27NO3/c1-2-40-36(39)34-33(26-12-6-3-7-13-26)31-23-20-27(24-32(31)35(34)38)25-18-21-30(22-19-25)37(28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-24H,2H2,1H3
InChIKeyRHKCFGFLNHKKFS-UHFFFAOYSA-N
XLogP8.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate?
The IUPAC name of ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate (CID 139201220) is ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate is CCOC(=O)C1=C(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C1=O.
What is the InChIKey of ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate?
The InChIKey is RHKCFGFLNHKKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO3/c1-2-40-36(39)34-33(26-12-6-3-7-13-26)31-23-20-27(24-32(31)35(34)38)25-18-21-30(22-19-25)37(28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-24H,2H2,1H3.
What are the key properties of ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate?
ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate is sourced from PubChem (CID 139201220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).