3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate

C56H66N2O4 — CID 58205434

IUPAC3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(CCCOC(=O)C(=C)C)cc4)C4CCC(C)C(C)C4)c(C)c3)cc2C)cc1
InChIInChI=1S/C56H66N2O4/c1-37(2)55(59)61-31-11-13-45-17-25-49(26-18-45)57(51-23-15-39(5)41(7)35-51)53-29-21-47(33-43(53)9)48-22-30-54(44(10)34-48)58(52-24-16-40(6)42(8)36-52)50-27-19-46(20-28-50)14-12-32-62-56(60)38(3)4/h15,17-23,25-30,33-35,40,42,52H,1,3,11-14,16,24,31-32,36H2,2,4-10H3
InChIKeyTVNIMBDBLCYJDC-UHFFFAOYSA-N
MW831.15 g/mol
LogP14.12
Rot. Bonds17

About 3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate

3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 58205434) has the molecular formula C56H66N2O4 and a molecular weight of 831.15 g/mol. Its IUPAC name is 3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate
PubChem CID58205434
Molecular FormulaC56H66N2O4
Molecular Weight831.15 g/mol
Exact Mass830.50
IUPAC Name3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(CCCOC(=O)C(=C)C)cc4)C4CCC(C)C(C)C4)c(C)c3)cc2C)cc1
InChIInChI=1S/C56H66N2O4/c1-37(2)55(59)61-31-11-13-45-17-25-49(26-18-45)57(51-23-15-39(5)41(7)35-51)53-29-21-47(33-43(53)9)48-22-30-54(44(10)34-48)58(52-24-16-40(6)42(8)36-52)50-27-19-46(20-28-50)14-12-32-62-56(60)38(3)4/h15,17-23,25-30,33-35,40,42,52H,1,3,11-14,16,24,31-32,36H2,2,4-10H3
InChIKeyTVNIMBDBLCYJDC-UHFFFAOYSA-N
XLogP14.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.15
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate (CID 58205434) is 3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(CCCOC(=O)C(=C)C)cc4)C4CCC(C)C(C)C4)c(C)c3)cc2C)cc1.
What is the InChIKey of 3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is TVNIMBDBLCYJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66N2O4/c1-37(2)55(59)61-31-11-13-45-17-25-49(26-18-45)57(51-23-15-39(5)41(7)35-51)53-29-21-47(33-43(53)9)48-22-30-54(44(10)34-48)58(52-24-16-40(6)42(8)36-52)50-27-19-46(20-28-50)14-12-32-62-56(60)38(3)4/h15,17-23,25-30,33-35,40,42,52H,1,3,11-14,16,24,31-32,36H2,2,4-10H3.
What are the key properties of 3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate?
3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 831.15 g/mol, XLogP of 14.12, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-(3,4-dimethylcyclohexyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]-3-methylphenyl]-2-methylanilino]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 58205434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).