ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate

C45H41NO4 — CID 59273706

IUPACethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate
SMILESCCOC(=O)c1cccc(C(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4cccc(C(=O)OCC)c4)cc3)cc2)c1
InChIInChI=1S/C45H41NO4/c1-5-49-44(47)38-10-7-9-37(29-38)43(35-17-13-31(3)14-18-35)36-21-19-33(20-22-36)34-23-27-41(28-24-34)46(40-25-15-32(4)16-26-40)42-12-8-11-39(30-42)45(48)50-6-2/h7-30,43H,5-6H2,1-4H3
InChIKeyZMGNSMYCOFGJQG-UHFFFAOYSA-N
MW659.83 g/mol
LogP10.97
Rot. Bonds11

About ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate

ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate (PubChem CID 59273706) has the molecular formula C45H41NO4 and a molecular weight of 659.83 g/mol. Its IUPAC name is ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate
PubChem CID59273706
Molecular FormulaC45H41NO4
Molecular Weight659.83 g/mol
Exact Mass659.30
IUPAC Nameethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate
SMILESCCOC(=O)c1cccc(C(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4cccc(C(=O)OCC)c4)cc3)cc2)c1
InChIInChI=1S/C45H41NO4/c1-5-49-44(47)38-10-7-9-37(29-38)43(35-17-13-31(3)14-18-35)36-21-19-33(20-22-36)34-23-27-41(28-24-34)46(40-25-15-32(4)16-26-40)42-12-8-11-39(30-42)45(48)50-6-2/h7-30,43H,5-6H2,1-4H3
InChIKeyZMGNSMYCOFGJQG-UHFFFAOYSA-N
XLogP10.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(4-methylphenyl)-N-[4-[4-[(3-methylphenyl)-phenylmethyl]phenyl]phenyl]aniline
CID 58059868
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
CID 157127023
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
[3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone
CID 58084709
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
ethyl 3-[bis(2-hydroxypropyl)amino]benzoate
CID 101317489
4-(4-benzhydrylphenyl)-N,N-diphenylaniline
CID 58782687
N,N-diphenyl-4-[4-[phenyl-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]methyl]phenyl]aniline
CID 118359961
ethyl 3-(125I)iodobenzoate
CID 122674762

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate?
The IUPAC name of ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate (CID 59273706) is ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate.
What is the SMILES notation for ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate?
The canonical SMILES for ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate is CCOC(=O)c1cccc(C(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4cccc(C(=O)OCC)c4)cc3)cc2)c1.
What is the InChIKey of ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate?
The InChIKey is ZMGNSMYCOFGJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41NO4/c1-5-49-44(47)38-10-7-9-37(29-38)43(35-17-13-31(3)14-18-35)36-21-19-33(20-22-36)34-23-27-41(28-24-34)46(40-25-15-32(4)16-26-40)42-12-8-11-39(30-42)45(48)50-6-2/h7-30,43H,5-6H2,1-4H3.
What are the key properties of ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate?
ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate has a molecular weight of 659.83 g/mol, XLogP of 10.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate is sourced from PubChem (CID 59273706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).