4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid

C29H47NO5 — CID 70543846

IUPAC4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(/C=C/C(=O)OCC(O)CC(=O)O)cc1
InChIInChI=1S/C29H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-26-19-16-25(17-20-26)18-21-29(34)35-24-27(31)23-28(32)33/h16-21,27,30-31H,2-15,22-24H2,1H3,(H,32,33)/b21-18+
InChIKeyNNJATBDIWLJMTF-DYTRJAOYSA-N
MW489.70 g/mol
LogP6.97
Rot. Bonds22

About 4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid

4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid (PubChem CID 70543846) has the molecular formula C29H47NO5 and a molecular weight of 489.70 g/mol. Its IUPAC name is 4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid
PubChem CID70543846
Molecular FormulaC29H47NO5
Molecular Weight489.70 g/mol
Exact Mass489.35
IUPAC Name4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(/C=C/C(=O)OCC(O)CC(=O)O)cc1
InChIInChI=1S/C29H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-26-19-16-25(17-20-26)18-21-29(34)35-24-27(31)23-28(32)33/h16-21,27,30-31H,2-15,22-24H2,1H3,(H,32,33)/b21-18+
InChIKeyNNJATBDIWLJMTF-DYTRJAOYSA-N
XLogP6.97
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid with MolForge

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Related Compounds

ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate
CID 54494478
ethyl 3-[4-(14-trimethylsilyltetradecylamino)phenyl]prop-2-enoate
CID 54047966
butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide
CID 11385668
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate
CID 174992512
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
(E)-3-[4-(tetradecylamino)phenyl]prop-2-enal
CID 88747551
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
4-(nonadecylamino)benzaldehyde
CID 20556317
ethyl 3-[4-[14-(4-phenylmethoxyphenyl)tetradecylamino]phenyl]prop-2-enoate
CID 57315143
ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate
CID 54246822

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid?
The IUPAC name of 4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid (CID 70543846) is 4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid?
The canonical SMILES for 4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid is CCCCCCCCCCCCCCCCNc1ccc(/C=C/C(=O)OCC(O)CC(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid?
The InChIKey is NNJATBDIWLJMTF-DYTRJAOYSA-N. The full InChI is InChI=1S/C29H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-26-19-16-25(17-20-26)18-21-29(34)35-24-27(31)23-28(32)33/h16-21,27,30-31H,2-15,22-24H2,1H3,(H,32,33)/b21-18+.
What are the key properties of 4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid?
4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid has a molecular weight of 489.70 g/mol, XLogP of 6.97, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid is sourced from PubChem (CID 70543846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).