(Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one

C34H33NO2 — CID 134598526

About (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one

(Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one (PubChem CID 134598526) has the molecular formula C34H33NO2 and a molecular weight of 487.64 g/mol. Its IUPAC name is (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one
• PubChem CID: 134598526
• Molecular Formula: C34H33NO2
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.25
• IUPAC Name: (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one
• SMILES: CO/C(C)=C(\C(C)=O)c1c(C)c(C)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C)c1C
• InChI: InChI=1S/C34H33NO2/c1-20-22(3)33(34(24(5)36)25(6)37-7)23(4)21(2)32(20)26-17-18-31-29(19-26)28-15-11-12-16-30(28)35(31)27-13-9-8-10-14-27/h8-19H,1-7H3/b34-25+
• InChIKey: BQJNKIXPBMUWBI-YQCHCMBFSA-N
• XLogP: 8.65
• TPSA: 31.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one?

The IUPAC name of (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one (CID 134598526) is (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one.

What is the SMILES notation for (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one?

The canonical SMILES for (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one is CO/C(C)=C(\C(C)=O)c1c(C)c(C)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C)c1C.

What is the InChIKey of (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one?

The InChIKey is BQJNKIXPBMUWBI-YQCHCMBFSA-N. The full InChI is InChI=1S/C34H33NO2/c1-20-22(3)33(34(24(5)36)25(6)37-7)23(4)21(2)32(20)26-17-18-31-29(19-26)28-15-11-12-16-30(28)35(31)27-13-9-8-10-14-27/h8-19H,1-7H3/b34-25+.

What are the key properties of (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one?

(Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one has a molecular weight of 487.64 g/mol, XLogP of 8.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-methoxy-3-[2,3,5,6-tetramethyl-4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one is sourced from PubChem (CID 134598526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).