[4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate

C64H60N2O4 — CID 58205425

IUPAC[4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(C(C)(CC(C)C)c3ccc(N(c4ccc(OC(=O)C(=C)C)cc4)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C64H60N2O4/c1-43(2)42-64(9,52-22-30-56(31-23-52)65(58-34-38-60(39-35-58)69-62(67)44(3)4)54-26-18-50(19-27-54)48-14-10-46(7)11-15-48)53-24-32-57(33-25-53)66(59-36-40-61(41-37-59)70-63(68)45(5)6)55-28-20-51(21-29-55)49-16-12-47(8)13-17-49/h10-41,43H,3,5,42H2,1-2,4,6-9H3
InChIKeyISLLRMIMPJKKAX-UHFFFAOYSA-N
MW921.19 g/mol
LogP16.89
Rot. Bonds16

About [4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate

[4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate (PubChem CID 58205425) has the molecular formula C64H60N2O4 and a molecular weight of 921.19 g/mol. Its IUPAC name is [4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate
PubChem CID58205425
Molecular FormulaC64H60N2O4
Molecular Weight921.19 g/mol
Exact Mass920.46
IUPAC Name[4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(C(C)(CC(C)C)c3ccc(N(c4ccc(OC(=O)C(=C)C)cc4)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C64H60N2O4/c1-43(2)42-64(9,52-22-30-56(31-23-52)65(58-34-38-60(39-35-58)69-62(67)44(3)4)54-26-18-50(19-27-54)48-14-10-46(7)11-15-48)53-24-32-57(33-25-53)66(59-36-40-61(41-37-59)70-63(68)45(5)6)55-28-20-51(21-29-55)49-16-12-47(8)13-17-49/h10-41,43H,3,5,42H2,1-2,4,6-9H3
InChIKeyISLLRMIMPJKKAX-UHFFFAOYSA-N
XLogP16.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.19
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate (CID 58205425) is [4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(C(C)(CC(C)C)c3ccc(N(c4ccc(OC(=O)C(=C)C)cc4)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate?
The InChIKey is ISLLRMIMPJKKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60N2O4/c1-43(2)42-64(9,52-22-30-56(31-23-52)65(58-34-38-60(39-35-58)69-62(67)44(3)4)54-26-18-50(19-27-54)48-14-10-46(7)11-15-48)53-24-32-57(33-25-53)66(59-36-40-61(41-37-59)70-63(68)45(5)6)55-28-20-51(21-29-55)49-16-12-47(8)13-17-49/h10-41,43H,3,5,42H2,1-2,4,6-9H3.
What are the key properties of [4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate?
[4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate has a molecular weight of 921.19 g/mol, XLogP of 16.89, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58205425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).