2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide

C32H42Cl5NO2 — CID 90344392

IUPAC2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C26H41NO.C6HCl5O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25;7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28);12H/b8-7-,11-10-;
InChIKeyIPEHCDPVTITMMC-VRQRTIRHSA-N
MW649.96 g/mol
LogP12.34
Rot. Bonds16

About 2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide

2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide (PubChem CID 90344392) has the molecular formula C32H42Cl5NO2 and a molecular weight of 649.96 g/mol. Its IUPAC name is 2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide.

Molecular Properties

Compound Name2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide
PubChem CID90344392
Molecular FormulaC32H42Cl5NO2
Molecular Weight649.96 g/mol
Exact Mass647.17
IUPAC Name2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C26H41NO.C6HCl5O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25;7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28);12H/b8-7-,11-10-;
InChIKeyIPEHCDPVTITMMC-VRQRTIRHSA-N
XLogP12.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.96
LogP ≤ 512.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide with MolForge

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Related Compounds

(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
N-(2-hydroxy-2-phenylethyl)octadeca-9,12-dienamide
CID 74954423
(9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide
CID 6436044
(5R)-5-hydroxy-N-[(1S)-1-phenylethyl]decanamide
CID 11543858
(Z)-N-(1-phenylethyl)icos-11-en-2-ynamide
CID 70506043
N-[1-(2-chlorophenyl)ethyl]heptanamide
CID 57313827
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide?
The IUPAC name of 2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide (CID 90344392) is 2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide.
What is the SMILES notation for 2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide?
The canonical SMILES for 2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide?
The InChIKey is IPEHCDPVTITMMC-VRQRTIRHSA-N. The full InChI is InChI=1S/C26H41NO.C6HCl5O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25;7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28);12H/b8-7-,11-10-;.
What are the key properties of 2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide?
2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide has a molecular weight of 649.96 g/mol, XLogP of 12.34, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide is sourced from PubChem (CID 90344392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).