[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C42H57NO2 — CID 87445800

About [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 87445800) has the molecular formula C42H57NO2 and a molecular weight of 607.92 g/mol. Its IUPAC name is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• PubChem CID: 87445800
• Molecular Formula: C42H57NO2
• Molecular Weight: 607.92 g/mol
• Exact Mass: 607.44
• IUPAC Name: [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Oc1ccc(C)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
• InChI: InChI=1S/C42H57NO2/c1-30(2)43(31(3)4)27-25-37(36-19-12-11-13-20-36)38-28-34(7)22-24-40(38)45-41(44)29-33(6)17-14-16-32(5)21-23-39-35(8)18-15-26-42(39,9)10/h11-14,16-17,19-24,28-31,37H,15,18,25-27H2,1-10H3/t37-/m1/s1
• InChIKey: MGEOACUQNULCCY-DIPNUNPCSA-N
• XLogP: 11.07
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.92
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The IUPAC name of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 87445800) is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

What is the SMILES notation for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The canonical SMILES for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Oc1ccc(C)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.

What is the InChIKey of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The InChIKey is MGEOACUQNULCCY-DIPNUNPCSA-N. The full InChI is InChI=1S/C42H57NO2/c1-30(2)43(31(3)4)27-25-37(36-19-12-11-13-20-36)38-28-34(7)22-24-40(38)45-41(44)29-33(6)17-14-16-32(5)21-23-39-35(8)18-15-26-42(39,9)10/h11-14,16-17,19-24,28-31,37H,15,18,25-27H2,1-10H3/t37-/m1/s1.

What are the key properties of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 607.92 g/mol, XLogP of 11.07, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 87445800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).