methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

C33H35NO4 — CID 86629305

About methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (PubChem CID 86629305) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• PubChem CID: 86629305
• Molecular Formula: C33H35NO4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.26
• IUPAC Name: methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• SMILES: COC(=O)COc1ccc(OC/C=C(\c2ccc(C#CCN(C)C)cc2)c2ccc(C3CC3)cc2)cc1C
• InChI: InChI=1S/C33H35NO4/c1-24-22-30(17-18-32(24)38-23-33(35)36-4)37-21-19-31(29-15-13-27(14-16-29)26-11-12-26)28-9-7-25(8-10-28)6-5-20-34(2)3/h7-10,13-19,22,26H,11-12,20-21,23H2,1-4H3/b31-19+
• InChIKey: VJJUANGKWUJRND-ZCTHSVRISA-N
• XLogP: 5.85
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The IUPAC name of methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (CID 86629305) is methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OC/C=C(\c2ccc(C#CCN(C)C)cc2)c2ccc(C3CC3)cc2)cc1C.

What is the InChIKey of methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The InChIKey is VJJUANGKWUJRND-ZCTHSVRISA-N. The full InChI is InChI=1S/C33H35NO4/c1-24-22-30(17-18-32(24)38-23-33(35)36-4)37-21-19-31(29-15-13-27(14-16-29)26-11-12-26)28-9-7-25(8-10-28)6-5-20-34(2)3/h7-10,13-19,22,26H,11-12,20-21,23H2,1-4H3/b31-19+.

What are the key properties of methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate has a molecular weight of 509.65 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 86629305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).