diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate

C33H53NO6 — CID 54494478

IUPACdiethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C=CC(=O)OC(CC(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C33H53NO6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-26-34-29-23-20-28(21-24-29)22-25-31(35)40-30(33(37)39-6-3)27-32(36)38-5-2/h20-25,30,34H,4-19,26-27H2,1-3H3
InChIKeyXYBPBIRGGKWJFF-UHFFFAOYSA-N
MW559.79 g/mol
LogP8.02
Rot. Bonds24

About diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate

diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate (PubChem CID 54494478) has the molecular formula C33H53NO6 and a molecular weight of 559.79 g/mol. Its IUPAC name is diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate
PubChem CID54494478
Molecular FormulaC33H53NO6
Molecular Weight559.79 g/mol
Exact Mass559.39
IUPAC Namediethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C=CC(=O)OC(CC(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C33H53NO6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-26-34-29-23-20-28(21-24-29)22-25-31(35)40-30(33(37)39-6-3)27-32(36)38-5-2/h20-25,30,34H,4-19,26-27H2,1-3H3
InChIKeyXYBPBIRGGKWJFF-UHFFFAOYSA-N
XLogP8.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid
CID 70543846
ethyl 3-[4-(14-trimethylsilyltetradecylamino)phenyl]prop-2-enoate
CID 54047966
ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate
CID 54246822
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
CID 168973637
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
ethyl 2-[4-(hexadecylamino)phenyl]butanoate
CID 20525859
ethyl 6-(4-formylanilino)hexanoate
CID 22448233
(E)-3-[4-(tetradecylamino)phenyl]prop-2-enal
CID 88747551
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate
CID 57106401

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate?
The IUPAC name of diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate (CID 54494478) is diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate.
What is the SMILES notation for diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate?
The canonical SMILES for diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate is CCCCCCCCCCCCCCCCNc1ccc(C=CC(=O)OC(CC(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate?
The InChIKey is XYBPBIRGGKWJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-26-34-29-23-20-28(21-24-29)22-25-31(35)40-30(33(37)39-6-3)27-32(36)38-5-2/h20-25,30,34H,4-19,26-27H2,1-3H3.
What are the key properties of diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate?
diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate has a molecular weight of 559.79 g/mol, XLogP of 8.02, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate is sourced from PubChem (CID 54494478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).