methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate

C34H40N2O4 — CID 58064463

About methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate (PubChem CID 58064463) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate
• PubChem CID: 58064463
• Molecular Formula: C34H40N2O4
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30
• IUPAC Name: methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate
• SMILES: COC(=O)CC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)NCCCc3ccccc3)cc2)CC1
• InChI: InChI=1S/C34H40N2O4/c1-24-23-36(34(38)35-20-6-9-25-7-4-3-5-8-25)31-19-18-30(22-32(31)40-24)29-16-14-28(15-17-29)27-12-10-26(11-13-27)21-33(37)39-2/h3-5,7-8,14-19,22,24,26-27H,6,9-13,20-21,23H2,1-2H3,(H,35,38)
• InChIKey: FANCHBGPGIWMOT-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate?

The IUPAC name of methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate (CID 58064463) is methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate.

What is the SMILES notation for methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate?

The canonical SMILES for methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)NCCCc3ccccc3)cc2)CC1.

What is the InChIKey of methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate?

The InChIKey is FANCHBGPGIWMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-24-23-36(34(38)35-20-6-9-25-7-4-3-5-8-25)31-19-18-30(22-32(31)40-24)29-16-14-28(15-17-29)27-12-10-26(11-13-27)21-33(37)39-2/h3-5,7-8,14-19,22,24,26-27H,6,9-13,20-21,23H2,1-2H3,(H,35,38).

What are the key properties of methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate?

methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate has a molecular weight of 540.70 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 58064463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).