5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide

C29H30F2NO2P — CID 176698757

About 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide

5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide (PubChem CID 176698757) has the molecular formula C29H30F2NO2P and a molecular weight of 493.53 g/mol. Its IUPAC name is 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide
• PubChem CID: 176698757
• Molecular Formula: C29H30F2NO2P
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.20
• IUPAC Name: 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide
• SMILES: C/C=C\C=C/C(=C/CC)C(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)P)cc3)cccc2c1
• InChI: InChI=1S/C29H30F2NO2P/c1-4-6-7-10-21(9-5-2)20(3)32-28(33)23-13-18-26-22(19-23)11-8-12-27(26)34-25-16-14-24(15-17-25)29(30,31)35/h4,6-20H,5,35H2,1-3H3,(H,32,33)/b6-4-,10-7-,21-9-
• InChIKey: BAKATOFFDPDLFV-SMWPADFFSA-N
• XLogP: 8.14
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide?

The IUPAC name of 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide (CID 176698757) is 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide.

What is the SMILES notation for 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide?

The canonical SMILES for 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide is C/C=C\C=C/C(=C/CC)C(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)P)cc3)cccc2c1.

What is the InChIKey of 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide?

The InChIKey is BAKATOFFDPDLFV-SMWPADFFSA-N. The full InChI is InChI=1S/C29H30F2NO2P/c1-4-6-7-10-21(9-5-2)20(3)32-28(33)23-13-18-26-22(19-23)11-8-12-27(26)34-25-16-14-24(15-17-25)29(30,31)35/h4,6-20H,5,35H2,1-3H3,(H,32,33)/b6-4-,10-7-,21-9-.

What are the key properties of 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide?

5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 8.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[difluoro(phosphanyl)methyl]phenoxy]-N-[(3Z,4Z,6Z)-3-propylideneocta-4,6-dien-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 176698757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).