(E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide

C18H25F3INO — CID 146239602

About (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide

(E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide (PubChem CID 146239602) has the molecular formula C18H25F3INO and a molecular weight of 455.30 g/mol. Its IUPAC name is (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide.

Molecular Properties

• Compound Name: (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide
• PubChem CID: 146239602
• Molecular Formula: C18H25F3INO
• Molecular Weight: 455.30 g/mol
• Exact Mass: 455.09
• IUPAC Name: (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide
• SMILES: C=C/C=C\C(=C/C)C[C@@H](C)NC(=O)[C@@H](C)CC[C@@H](F)/C(F)=C(/F)I
• InChI: InChI=1S/C18H25F3INO/c1-5-7-8-14(6-2)11-13(4)23-18(24)12(3)9-10-15(19)16(20)17(21)22/h5-8,12-13,15H,1,9-11H2,2-4H3,(H,23,24)/b8-7-,14-6+,17-16+/t12-,13+,15+/m0/s1
• InChIKey: GOEWXPGVRMOJFV-YLXRAQINSA-N
• XLogP: 5.87
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.30
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide?

The IUPAC name of (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide (CID 146239602) is (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide.

What is the SMILES notation for (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide?

The canonical SMILES for (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide is C=C/C=C\C(=C/C)C[C@@H](C)NC(=O)[C@@H](C)CC[C@@H](F)/C(F)=C(/F)I.

What is the InChIKey of (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide?

The InChIKey is GOEWXPGVRMOJFV-YLXRAQINSA-N. The full InChI is InChI=1S/C18H25F3INO/c1-5-7-8-14(6-2)11-13(4)23-18(24)12(3)9-10-15(19)16(20)17(21)22/h5-8,12-13,15H,1,9-11H2,2-4H3,(H,23,24)/b8-7-,14-6+,17-16+/t12-,13+,15+/m0/s1.

What are the key properties of (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide?

(E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide has a molecular weight of 455.30 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide is sourced from PubChem (CID 146239602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).