methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate

C50H52N2O4 — CID 19362017

IUPACmethyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(CCC(=O)OC)cc2)c2ccc(-c3ccc(N(c4ccc(C)c(C)c4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1
InChIInChI=1S/C50H52N2O4/c1-33-9-19-45(31-35(33)3)52(46-20-10-34(2)36(4)32-46)48-26-18-42(30-38(48)6)41-17-25-47(37(5)29-41)51(43-21-11-39(12-22-43)15-27-49(53)55-7)44-23-13-40(14-24-44)16-28-50(54)56-8/h9-14,17-26,29-32H,15-16,27-28H2,1-8H3
InChIKeyUXTGJYJFZCNMLE-UHFFFAOYSA-N
MW744.98 g/mol
LogP12.35
Rot. Bonds13

About methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate

methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate (PubChem CID 19362017) has the molecular formula C50H52N2O4 and a molecular weight of 744.98 g/mol. Its IUPAC name is methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate
PubChem CID19362017
Molecular FormulaC50H52N2O4
Molecular Weight744.98 g/mol
Exact Mass744.39
IUPAC Namemethyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(CCC(=O)OC)cc2)c2ccc(-c3ccc(N(c4ccc(C)c(C)c4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1
InChIInChI=1S/C50H52N2O4/c1-33-9-19-45(31-35(33)3)52(46-20-10-34(2)36(4)32-46)48-26-18-42(30-38(48)6)41-17-25-47(37(5)29-41)51(43-21-11-39(12-22-43)15-27-49(53)55-7)44-23-13-40(14-24-44)16-28-50(54)56-8/h9-14,17-26,29-32H,15-16,27-28H2,1-8H3
InChIKeyUXTGJYJFZCNMLE-UHFFFAOYSA-N
XLogP12.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate (CID 19362017) is methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccc(CCC(=O)OC)cc2)c2ccc(-c3ccc(N(c4ccc(C)c(C)c4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1.
What is the InChIKey of methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate?
The InChIKey is UXTGJYJFZCNMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N2O4/c1-33-9-19-45(31-35(33)3)52(46-20-10-34(2)36(4)32-46)48-26-18-42(30-38(48)6)41-17-25-47(37(5)29-41)51(43-21-11-39(12-22-43)15-27-49(53)55-7)44-23-13-40(14-24-44)16-28-50(54)56-8/h9-14,17-26,29-32H,15-16,27-28H2,1-8H3.
What are the key properties of methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate?
methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate has a molecular weight of 744.98 g/mol, XLogP of 12.35, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-4-(3-methoxy-3-oxopropyl)anilino]phenyl]propanoate is sourced from PubChem (CID 19362017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).