methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate

C32H35FN2O4 — CID 144922304

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate (PubChem CID 144922304) has the molecular formula C32H35FN2O4 and a molecular weight of 530.64 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate
• PubChem CID: 144922304
• Molecular Formula: C32H35FN2O4
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.26
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(N(C)C)cc3)cc2F)c1
• InChI: InChI=1S/C32H35FN2O4/c1-34(2)26-16-13-23(14-17-26)25-15-18-28(29(33)21-25)32(38)35(31(37)24-9-5-4-6-10-24)27-11-7-8-22(20-27)12-19-30(36)39-3/h7-8,11-21,24,32,38H,4-6,9-10H2,1-3H3/b19-12+
• InChIKey: UJWYEHHBPSASOL-XDHOZWIPSA-N
• XLogP: 6.35
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate (CID 144922304) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(N(C)C)cc3)cc2F)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate?

The InChIKey is UJWYEHHBPSASOL-XDHOZWIPSA-N. The full InChI is InChI=1S/C32H35FN2O4/c1-34(2)26-16-13-23(14-17-26)25-15-18-28(29(33)21-25)32(38)35(31(37)24-9-5-4-6-10-24)27-11-7-8-22(20-27)12-19-30(36)39-3/h7-8,11-21,24,32,38H,4-6,9-10H2,1-3H3/b19-12+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate has a molecular weight of 530.64 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 144922304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).