methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride

C31H30ClNO2 — CID 22990780

About methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride

methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride (PubChem CID 22990780) has the molecular formula C31H30ClNO2 and a molecular weight of 484.04 g/mol. Its IUPAC name is methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride
• PubChem CID: 22990780
• Molecular Formula: C31H30ClNO2
• Molecular Weight: 484.04 g/mol
• Exact Mass: 483.20
• IUPAC Name: methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride
• SMILES: COC(=O)c1cccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1.Cl
• InChI: InChI=1S/C31H29NO2.ClH/c1-34-31(33)27-12-6-8-23(22-27)9-7-19-32-20-17-26(18-21-32)30-28-13-4-2-10-24(28)15-16-25-11-3-5-14-29(25)30;/h2-16,22H,17-21H2,1H3;1H/b9-7+
• InChIKey: SHXNWZRIHSNUFR-BXTVWIJMSA-N
• XLogP: 6.99
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.04
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride?

The IUPAC name of methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride (CID 22990780) is methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride.

What is the SMILES notation for methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride?

The canonical SMILES for methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride is COC(=O)c1cccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1.Cl.

What is the InChIKey of methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride?

The InChIKey is SHXNWZRIHSNUFR-BXTVWIJMSA-N. The full InChI is InChI=1S/C31H29NO2.ClH/c1-34-31(33)27-12-6-8-23(22-27)9-7-19-32-20-17-26(18-21-32)30-28-13-4-2-10-24(28)15-16-25-11-3-5-14-29(25)30;/h2-16,22H,17-21H2,1H3;1H/b9-7+;.

What are the key properties of methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride?

methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride has a molecular weight of 484.04 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride is sourced from PubChem (CID 22990780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).