2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid

C33H36ClNO2 — CID 166926980

IUPAC2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccccc4CCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C33H36ClNO2/c1-33(2,32(36)37)27-13-9-23(10-14-27)6-5-19-35-20-17-25(18-21-35)31-29-8-4-3-7-24(29)11-12-26-22-28(34)15-16-30(26)31/h3-4,7-10,13-16,22H,5-6,11-12,17-21H2,1-2H3,(H,36,37)
InChIKeyGPBLOFHYNHXOML-UHFFFAOYSA-N
MW514.11 g/mol
LogP7.33
Rot. Bonds6

About 2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid

2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid (PubChem CID 166926980) has the molecular formula C33H36ClNO2 and a molecular weight of 514.11 g/mol. Its IUPAC name is 2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid
PubChem CID166926980
Molecular FormulaC33H36ClNO2
Molecular Weight514.11 g/mol
Exact Mass513.24
IUPAC Name2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccccc4CCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C33H36ClNO2/c1-33(2,32(36)37)27-13-9-23(10-14-27)6-5-19-35-20-17-25(18-21-35)31-29-8-4-3-7-24(29)11-12-26-22-28(34)15-16-30(26)31/h3-4,7-10,13-16,22H,5-6,11-12,17-21H2,1-2H3,(H,36,37)
InChIKeyGPBLOFHYNHXOML-UHFFFAOYSA-N
XLogP7.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze 2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid (CID 166926980) is 2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccccc4CCc4cc(Cl)ccc43)CC2)cc1.
What is the InChIKey of 2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid?
The InChIKey is GPBLOFHYNHXOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClNO2/c1-33(2,32(36)37)27-13-9-23(10-14-27)6-5-19-35-20-17-25(18-21-35)31-29-8-4-3-7-24(29)11-12-26-22-28(34)15-16-30(26)31/h3-4,7-10,13-16,22H,5-6,11-12,17-21H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid?
2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid has a molecular weight of 514.11 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 166926980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).