(Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide

C28H44N2O3 — CID 11539801

IUPAC(Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide
SMILESN#CCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(O)cc1
InChIInChI=1S/C28H44N2O3/c29-22-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-28(33)30-26(24-31)23-25-18-20-27(32)21-19-25/h1,3,18-21,26,31-32H,2,4-17,23-24H2,(H,30,33)/b3-1-/t26-/m0/s1
InChIKeyWUVHMRKCAIEXMB-CBEQZNMTSA-N
MW456.67 g/mol
LogP6.34
Rot. Bonds20

About (Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide

(Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide (PubChem CID 11539801) has the molecular formula C28H44N2O3 and a molecular weight of 456.67 g/mol. Its IUPAC name is (Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide
PubChem CID11539801
Molecular FormulaC28H44N2O3
Molecular Weight456.67 g/mol
Exact Mass456.34
IUPAC Name(Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide
SMILESN#CCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(O)cc1
InChIInChI=1S/C28H44N2O3/c29-22-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-28(33)30-26(24-31)23-25-18-20-27(32)21-19-25/h1,3,18-21,26,31-32H,2,4-17,23-24H2,(H,30,33)/b3-1-/t26-/m0/s1
InChIKeyWUVHMRKCAIEXMB-CBEQZNMTSA-N
XLogP6.34
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide with MolForge

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Related Compounds

(Z)-18-cyano-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide
CID 11655457
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 66747921
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
[(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
CID 70841417
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid
CID 11342338
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
CID 11376163

Frequently Asked Questions

What is the IUPAC name of (Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide?
The IUPAC name of (Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide (CID 11539801) is (Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide?
The canonical SMILES for (Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide is N#CCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(O)cc1.
What is the InChIKey of (Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide?
The InChIKey is WUVHMRKCAIEXMB-CBEQZNMTSA-N. The full InChI is InChI=1S/C28H44N2O3/c29-22-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-28(33)30-26(24-31)23-25-18-20-27(32)21-19-25/h1,3,18-21,26,31-32H,2,4-17,23-24H2,(H,30,33)/b3-1-/t26-/m0/s1.
What are the key properties of (Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide?
(Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide has a molecular weight of 456.67 g/mol, XLogP of 6.34, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide is sourced from PubChem (CID 11539801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).