2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C24H29ClO3 — CID 123597909

About 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123597909) has the molecular formula C24H29ClO3 and a molecular weight of 400.95 g/mol. Its IUPAC name is 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123597909
• Molecular Formula: C24H29ClO3
• Molecular Weight: 400.95 g/mol
• Exact Mass: 400.18
• IUPAC Name: 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(Cl)=CC=C(C)c1c(C(OC(C)(C)C)C(=O)O)c(C)cc2cc(C)ccc12
• InChI: InChI=1S/C24H29ClO3/c1-14-8-11-19-18(12-14)13-16(3)21(20(19)15(2)9-10-17(4)25)22(23(26)27)28-24(5,6)7/h8-13,22H,1-7H3,(H,26,27)
• InChIKey: ITQWNMNBTBBDPO-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.95
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123597909) is 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(Cl)=CC=C(C)c1c(C(OC(C)(C)C)C(=O)O)c(C)cc2cc(C)ccc12.

What is the InChIKey of 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ITQWNMNBTBBDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO3/c1-14-8-11-19-18(12-14)13-16(3)21(20(19)15(2)9-10-17(4)25)22(23(26)27)28-24(5,6)7/h8-13,22H,1-7H3,(H,26,27).

What are the key properties of 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 400.95 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(5-chlorohexa-2,4-dien-2-yl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123597909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).