N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide

C18H27NO4 — CID 10734555

IUPACN-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H27NO4/c1-3-4-5-6-18(22)19-16(13-20)17(21)12-9-14-7-10-15(23-2)11-8-14/h7-12,16-17,20-21H,3-6,13H2,1-2H3,(H,19,22)/b12-9+/t16-,17+/m0/s1
InChIKeyCMIJNSXIRPTSMF-GYPZGHTGSA-N
MW321.42 g/mol
LogP2.13
Rot. Bonds10

About N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide

N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide (PubChem CID 10734555) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide
PubChem CID10734555
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H27NO4/c1-3-4-5-6-18(22)19-16(13-20)17(21)12-9-14-7-10-15(23-2)11-8-14/h7-12,16-17,20-21H,3-6,13H2,1-2H3,(H,19,22)/b12-9+/t16-,17+/m0/s1
InChIKeyCMIJNSXIRPTSMF-GYPZGHTGSA-N
XLogP2.13
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
CID 91326925
(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol
CID 59561748
1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea
CID 142667081
N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide
CID 171119575
N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide
CID 87945455
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotriacontanamide
CID 138274464
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 138313880
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide (CID 10734555) is N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide is CCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide?
The InChIKey is CMIJNSXIRPTSMF-GYPZGHTGSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-4-5-6-18(22)19-16(13-20)17(21)12-9-14-7-10-15(23-2)11-8-14/h7-12,16-17,20-21H,3-6,13H2,1-2H3,(H,19,22)/b12-9+/t16-,17+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide?
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide has a molecular weight of 321.42 g/mol, XLogP of 2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide is sourced from PubChem (CID 10734555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).