3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate

C100H105N3O10 — CID 157421875

About 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate

3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 157421875) has the molecular formula C100H105N3O10 and a molecular weight of 1508.95 g/mol. Its IUPAC name is 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 157421875
• Molecular Formula: C100H105N3O10
• Molecular Weight: 1508.95 g/mol
• Exact Mass: 1507.78
• IUPAC Name: 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)C(=C)C)cc2)c2ccc(C)c(C)c2)cc1.C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(C)c(C)c3)cc2)cc1.Cc1ccc(N(c2ccc(CCCO)cc2)c2ccc(CCCO)cc2)cc1C
• InChI: InChI=1S/C40H35NO4.C34H39NO4.C26H31NO2/c1-26(2)39(42)44-37-21-12-32(13-22-37)30-8-17-34(18-9-30)41(36-16-7-28(5)29(6)25-36)35-19-10-31(11-20-35)33-14-23-38(24-15-33)45-40(43)27(3)4;1-24(2)33(36)38-21-7-9-28-12-17-30(18-13-28)35(32-16-11-26(5)27(6)23-32)31-19-14-29(15-20-31)10-8-22-39-34(37)25(3)4;1-20-7-12-26(19-21(20)2)27(24-13-8-22(9-14-24)5-3-17-28)25-15-10-23(11-16-25)6-4-18-29/h7-25H,1,3H2,2,4-6H3;11-20,23H,1,3,7-10,21-22H2,2,4-6H3;7-16,19,28-29H,3-6,17-18H2,1-2H3
• InChIKey: BPMSRXXUTUVWGI-UHFFFAOYSA-N
• XLogP: 23.57
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.95
LogP ≤ 5	23.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate (CID 157421875) is 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)C(=C)C)cc2)c2ccc(C)c(C)c2)cc1.C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(C)c(C)c3)cc2)cc1.Cc1ccc(N(c2ccc(CCCO)cc2)c2ccc(CCCO)cc2)cc1C.

What is the InChIKey of 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is BPMSRXXUTUVWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35NO4.C34H39NO4.C26H31NO2/c1-26(2)39(42)44-37-21-12-32(13-22-37)30-8-17-34(18-9-30)41(36-16-7-28(5)29(6)25-36)35-19-10-31(11-20-35)33-14-23-38(24-15-33)45-40(43)27(3)4;1-24(2)33(36)38-21-7-9-28-12-17-30(18-13-28)35(32-16-11-26(5)27(6)23-32)31-19-14-29(15-20-31)10-8-22-39-34(37)25(3)4;1-20-7-12-26(19-21(20)2)27(24-13-8-22(9-14-24)5-3-17-28)25-15-10-23(11-16-25)6-4-18-29/h7-25H,1,3H2,2,4-6H3;11-20,23H,1,3,7-10,21-22H2,2,4-6H3;7-16,19,28-29H,3-6,17-18H2,1-2H3.

What are the key properties of 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate?

3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 1508.95 g/mol, XLogP of 23.57, 31 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 157421875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).