N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C₂₆H₂₁ClF₃NO₂ — CID 155713238

About N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155713238) has the molecular formula C₂₆H₂₁ClF₃NO₂ and a molecular weight of 471.91 g/mol. Its IUPAC name is N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
• PubChem CID: 155713238
• Molecular Formula: C₂₆H₂₁ClF₃NO₂
• Molecular Weight: 471.91 g/mol
• Exact Mass: 471.12
• IUPAC Name: N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
• SMILES: C=C/C(Cl)=C(\C=C)C(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
• InChI: InChI=1S/C26H21ClF3NO2/c1-4-21(23(27)5-2)16(3)31-25(32)18-9-14-22-17(15-18)7-6-8-24(22)33-20-12-10-19(11-13-20)26(28,29)30/h4-16H,1-2H2,3H3,(H,31,32)/b23-21-
• InChIKey: OELKQTUMHNIKHA-LNVKXUELSA-N
• XLogP: 7.63
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.91
LogP ≤ 5	7.63
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 N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The IUPAC name of N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155713238) is N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

What is the SMILES notation for N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The canonical SMILES for N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C=C/C(Cl)=C(\C=C)C(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.

What is the InChIKey of N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The InChIKey is OELKQTUMHNIKHA-LNVKXUELSA-N. The full InChI is InChI=1S/C26H21ClF3NO2/c1-4-21(23(27)5-2)16(3)31-25(32)18-9-14-22-17(15-18)7-6-8-24(22)33-20-12-10-19(11-13-20)26(28,29)30/h4-16H,1-2H2,3H3,(H,31,32)/b23-21-.

What are the key properties of N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 471.91 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155713238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155713238 — identifiers, structure, computed properties (public domain)

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