ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate

C42H36N2O4 — CID 69243202

IUPACethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
SMILESCCOC(=O)c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C(=O)OCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H36N2O4/c1-3-47-41(45)33-19-27-39(28-20-33)43(35-11-7-5-8-12-35)37-23-15-31(16-24-37)32-17-25-38(26-18-32)44(36-13-9-6-10-14-36)40-29-21-34(22-30-40)42(46)48-4-2/h5-30H,3-4H2,1-2H3
InChIKeyIMSDSURBLQICFV-UHFFFAOYSA-N
MW632.76 g/mol
LogP10.65
Rot. Bonds11

About ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate

ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate (PubChem CID 69243202) has the molecular formula C42H36N2O4 and a molecular weight of 632.76 g/mol. Its IUPAC name is ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate.

Molecular Properties

Compound Nameethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
PubChem CID69243202
Molecular FormulaC42H36N2O4
Molecular Weight632.76 g/mol
Exact Mass632.27
IUPAC Nameethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
SMILESCCOC(=O)c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C(=O)OCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H36N2O4/c1-3-47-41(45)33-19-27-39(28-20-33)43(35-11-7-5-8-12-35)37-23-15-31(16-24-37)32-17-25-38(26-18-32)44(36-13-9-6-10-14-36)40-29-21-34(22-30-40)42(46)48-4-2/h5-30H,3-4H2,1-2H3
InChIKeyIMSDSURBLQICFV-UHFFFAOYSA-N
XLogP10.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate 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

ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl benzoate;toluene
CID 23150750
CID 158970570
CID 158970570
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
(2-ethoxy-2-oxoethyl) 4-phenylbenzoate
CID 78788675
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-(diethoxyamino)benzoate
CID 22239273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate?
The IUPAC name of ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate (CID 69243202) is ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate.
What is the SMILES notation for ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate?
The canonical SMILES for ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate is CCOC(=O)c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C(=O)OCC)cc4)cc3)cc2)cc1.
What is the InChIKey of ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate?
The InChIKey is IMSDSURBLQICFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O4/c1-3-47-41(45)33-19-27-39(28-20-33)43(35-11-7-5-8-12-35)37-23-15-31(16-24-37)32-17-25-38(26-18-32)44(36-13-9-6-10-14-36)40-29-21-34(22-30-40)42(46)48-4-2/h5-30H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate?
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate has a molecular weight of 632.76 g/mol, XLogP of 10.65, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate is sourced from PubChem (CID 69243202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).