ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate

C22H25NO4 — CID 4138200

IUPACethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCCOc1ccc(C=CC(=O)Nc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C22H25NO4/c1-3-5-15-27-20-12-9-17(10-13-20)11-14-21(24)23-19-8-6-7-18(16-19)22(25)26-4-2/h6-14,16H,3-5,15H2,1-2H3,(H,23,24)
InChIKeyCWIXLMUNLUPGHF-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.69
Rot. Bonds9

About ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate

ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 4138200) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID4138200
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nameethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCCOc1ccc(C=CC(=O)Nc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C22H25NO4/c1-3-5-15-27-20-12-9-17(10-13-20)11-14-21(24)23-19-8-6-7-18(16-19)22(25)26-4-2/h6-14,16H,3-5,15H2,1-2H3,(H,23,24)
InChIKeyCWIXLMUNLUPGHF-UHFFFAOYSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217
ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
CID 890216
N-(3-bromophenyl)-3-(4-butoxyphenyl)prop-2-enamide
CID 5049931
(E)-N-(3-acetylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 797467
ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 39471203
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
(E)-N-(3-butoxyphenyl)-3-phenylprop-2-enamide
CID 17094994
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
N-(3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791655
(E)-3-(4-propoxyphenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 98823643

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate (CID 4138200) is ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate is CCCCOc1ccc(C=CC(=O)Nc2cccc(C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is CWIXLMUNLUPGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-5-15-27-20-12-9-17(10-13-20)11-14-21(24)23-19-8-6-7-18(16-19)22(25)26-4-2/h6-14,16H,3-5,15H2,1-2H3,(H,23,24).
What are the key properties of ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate?
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4138200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).