2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol

C21H27ClN2O — CID 145362108

About 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol

2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol (PubChem CID 145362108) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol
• PubChem CID: 145362108
• Molecular Formula: C21H27ClN2O
• Molecular Weight: 358.91 g/mol
• Exact Mass: 358.18
• IUPAC Name: 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol
• SMILES: C=C1C=CC(Cl)=C/C1=N/Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C21H27ClN2O/c1-13-8-9-15(22)12-17(13)23-24-18-11-14(20(2,3)4)10-16(19(18)25)21(5,6)7/h8-12,24-25H,1H2,2-7H3/b23-17-
• InChIKey: WRCCZFQXYZYEGI-QJOMJCCJSA-N
• XLogP: 6.00
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.91
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol (CID 145362108) is 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol is C=C1C=CC(Cl)=C/C1=N/Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.

What is the InChIKey of 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol?

The InChIKey is WRCCZFQXYZYEGI-QJOMJCCJSA-N. The full InChI is InChI=1S/C21H27ClN2O/c1-13-8-9-15(22)12-17(13)23-24-18-11-14(20(2,3)4)10-16(19(18)25)21(5,6)7/h8-12,24-25H,1H2,2-7H3/b23-17-.

What are the key properties of 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol?

2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol has a molecular weight of 358.91 g/mol, XLogP of 6.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol is sourced from PubChem (CID 145362108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).