(2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide

C33H41F2NO2 — CID 144756986

IUPAC(2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide
SMILESC=C/C=C(/C(=O)NC(c1cccc(/C(C=C)=C/C)c1)C(O)(CCC)CCC(F)F)C1=C(CC)CC=CC=C1
InChIInChI=1S/C33H41F2NO2/c1-6-15-29(28-19-13-11-12-16-25(28)10-5)32(37)36-31(33(38,21-7-2)22-20-30(34)35)27-18-14-17-26(23-27)24(8-3)9-4/h6,8-9,11-15,17-19,23,30-31,38H,1,3,7,10,16,20-22H2,2,4-5H3,(H,36,37)/b24-9+,29-15+
InChIKeyHDYCZYXKDUJYJB-HCMWHXHHSA-N
MW521.69 g/mol
LogP8.34
Rot. Bonds14

About (2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide

(2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide (PubChem CID 144756986) has the molecular formula C33H41F2NO2 and a molecular weight of 521.69 g/mol. Its IUPAC name is (2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide
PubChem CID144756986
Molecular FormulaC33H41F2NO2
Molecular Weight521.69 g/mol
Exact Mass521.31
IUPAC Name(2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide
SMILESC=C/C=C(/C(=O)NC(c1cccc(/C(C=C)=C/C)c1)C(O)(CCC)CCC(F)F)C1=C(CC)CC=CC=C1
InChIInChI=1S/C33H41F2NO2/c1-6-15-29(28-19-13-11-12-16-25(28)10-5)32(37)36-31(33(38,21-7-2)22-20-30(34)35)27-18-14-17-26(23-27)24(8-3)9-4/h6,8-9,11-15,17-19,23,30-31,38H,1,3,7,10,16,20-22H2,2,4-5H3,(H,36,37)/b24-9+,29-15+
InChIKeyHDYCZYXKDUJYJB-HCMWHXHHSA-N
XLogP8.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide?
The IUPAC name of (2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide (CID 144756986) is (2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide?
The canonical SMILES for (2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide is C=C/C=C(/C(=O)NC(c1cccc(/C(C=C)=C/C)c1)C(O)(CCC)CCC(F)F)C1=C(CC)CC=CC=C1.
What is the InChIKey of (2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide?
The InChIKey is HDYCZYXKDUJYJB-HCMWHXHHSA-N. The full InChI is InChI=1S/C33H41F2NO2/c1-6-15-29(28-19-13-11-12-16-25(28)10-5)32(37)36-31(33(38,21-7-2)22-20-30(34)35)27-18-14-17-26(23-27)24(8-3)9-4/h6,8-9,11-15,17-19,23,30-31,38H,1,3,7,10,16,20-22H2,2,4-5H3,(H,36,37)/b24-9+,29-15+.
What are the key properties of (2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide?
(2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide has a molecular weight of 521.69 g/mol, XLogP of 8.34, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide is sourced from PubChem (CID 144756986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).