[4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

C40H42N2O5 — CID 146668965

About [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

[4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 146668965) has the molecular formula C40H42N2O5 and a molecular weight of 630.78 g/mol. Its IUPAC name is [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
• PubChem CID: 146668965
• Molecular Formula: C40H42N2O5
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.31
• IUPAC Name: [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)COC)cc3)cc2)c(-c2ncc(C3CCC(CCC)CC3)cn2)c1
• InChI: InChI=1S/C40H42N2O5/c1-6-7-28-8-10-31(11-9-28)33-23-41-38(42-24-33)37-22-35(47-39(43)26(2)3)20-21-36(37)32-14-12-29(13-15-32)30-16-18-34(19-17-30)46-40(44)27(4)25-45-5/h12-24,28,31H,2,4,6-11,25H2,1,3,5H3
• InChIKey: YNWKWTRSWSICFP-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 87.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

The IUPAC name of [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (CID 146668965) is [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

The canonical SMILES for [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)COC)cc3)cc2)c(-c2ncc(C3CCC(CCC)CC3)cn2)c1.

What is the InChIKey of [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

The InChIKey is YNWKWTRSWSICFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O5/c1-6-7-28-8-10-31(11-9-28)33-23-41-38(42-24-33)37-22-35(47-39(43)26(2)3)20-21-36(37)32-14-12-29(13-15-32)30-16-18-34(19-17-30)46-40(44)27(4)25-45-5/h12-24,28,31H,2,4,6-11,25H2,1,3,5H3.

What are the key properties of [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

[4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 630.78 g/mol, XLogP of 9.14, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146668965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).