(Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide

C34H49NO3 — CID 11685022

IUPAC(Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C34H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(37)35-32(28-36)27-29-23-25-31(26-24-29)34(38)30-20-17-16-18-21-30/h9-10,16-18,20-21,23-26,32,36H,2-8,11-15,19,22,27-28H2,1H3,(H,35,37)/b10-9-/t32-/m0/s1
InChIKeyBNUDMPSMBKRXRH-WDCKUFQWSA-N
MW519.77 g/mol
LogP7.97
Rot. Bonds21

About (Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide

(Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide (PubChem CID 11685022) has the molecular formula C34H49NO3 and a molecular weight of 519.77 g/mol. Its IUPAC name is (Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide
PubChem CID11685022
Molecular FormulaC34H49NO3
Molecular Weight519.77 g/mol
Exact Mass519.37
IUPAC Name(Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C34H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(37)35-32(28-36)27-29-23-25-31(26-24-29)34(38)30-20-17-16-18-21-30/h9-10,16-18,20-21,23-26,32,36H,2-8,11-15,19,22,27-28H2,1H3,(H,35,37)/b10-9-/t32-/m0/s1
InChIKeyBNUDMPSMBKRXRH-WDCKUFQWSA-N
XLogP7.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide (CID 11685022) is (Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide?
The InChIKey is BNUDMPSMBKRXRH-WDCKUFQWSA-N. The full InChI is InChI=1S/C34H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(37)35-32(28-36)27-29-23-25-31(26-24-29)34(38)30-20-17-16-18-21-30/h9-10,16-18,20-21,23-26,32,36H,2-8,11-15,19,22,27-28H2,1H3,(H,35,37)/b10-9-/t32-/m0/s1.
What are the key properties of (Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide?
(Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide has a molecular weight of 519.77 g/mol, XLogP of 7.97, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-1-(4-benzoylphenyl)-3-hydroxypropan-2-yl]octadec-9-enamide is sourced from PubChem (CID 11685022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).