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

C42H35NO4 — CID 14669998

IUPACethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(C(=O)OCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H35NO4/c1-3-46-41(44)36-14-10-31(11-15-36)34-20-26-39(27-21-34)43(38-24-18-33(19-25-38)30-8-6-5-7-9-30)40-28-22-35(23-29-40)32-12-16-37(17-13-32)42(45)47-4-2/h5-29H,3-4H2,1-2H3
InChIKeyNRMRKNUUNGPENC-UHFFFAOYSA-N
MW617.75 g/mol
LogP10.51
Rot. Bonds10

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

ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate (PubChem CID 14669998) has the molecular formula C42H35NO4 and a molecular weight of 617.75 g/mol. Its IUPAC name is ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
PubChem CID14669998
Molecular FormulaC42H35NO4
Molecular Weight617.75 g/mol
Exact Mass617.26
IUPAC Nameethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(C(=O)OCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H35NO4/c1-3-46-41(44)36-14-10-31(11-15-36)34-20-26-39(27-21-34)43(38-24-18-33(19-25-38)30-8-6-5-7-9-30)40-28-22-35(23-29-40)32-12-16-37(17-13-32)42(45)47-4-2/h5-29H,3-4H2,1-2H3
InChIKeyNRMRKNUUNGPENC-UHFFFAOYSA-N
XLogP10.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
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ethyl 4-(N-aminoanilino)benzoate
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(2-ethoxy-2-oxoethyl) 4-phenylbenzoate
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ethyl benzoate;toluene
CID 23150750
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
CID 158970570
CID 158970570
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
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ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate?
The IUPAC name of ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate (CID 14669998) is ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(C(=O)OCC)cc4)cc3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate?
The InChIKey is NRMRKNUUNGPENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35NO4/c1-3-46-41(44)36-14-10-31(11-15-36)34-20-26-39(27-21-34)43(38-24-18-33(19-25-38)30-8-6-5-7-9-30)40-28-22-35(23-29-40)32-12-16-37(17-13-32)42(45)47-4-2/h5-29H,3-4H2,1-2H3.
What are the key properties of ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate?
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate has a molecular weight of 617.75 g/mol, XLogP of 10.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate is sourced from PubChem (CID 14669998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).