propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate

C22H25NO4 — CID 4278286

IUPACpropyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=Cc2ccccc2OCCC)cc1
InChIInChI=1S/C22H25NO4/c1-3-15-26-20-8-6-5-7-17(20)11-14-21(24)23-19-12-9-18(10-13-19)22(25)27-16-4-2/h5-14H,3-4,15-16H2,1-2H3,(H,23,24)
InChIKeyIQKNOQKXGRLGSA-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.69
Rot. Bonds9

About propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate

propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 4278286) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID4278286
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namepropyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=Cc2ccccc2OCCC)cc1
InChIInChI=1S/C22H25NO4/c1-3-15-26-20-8-6-5-7-17(20)11-14-21(24)23-19-12-9-18(10-13-19)22(25)27-16-4-2/h5-14H,3-4,15-16H2,1-2H3,(H,23,24)
InChIKeyIQKNOQKXGRLGSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-propoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 4089230
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate
CID 4252749
(E)-N-(4-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19204245
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
N-(3,5-dichlorophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4278421
N-(4-morpholin-4-ylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4095390
propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206665
N-(3-fluorophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4278423
(E)-3-[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 19619505
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate (CID 4278286) is propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)C=Cc2ccccc2OCCC)cc1.
What is the InChIKey of propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is IQKNOQKXGRLGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-15-26-20-8-6-5-7-17(20)11-14-21(24)23-19-12-9-18(10-13-19)22(25)27-16-4-2/h5-14H,3-4,15-16H2,1-2H3,(H,23,24).
What are the key properties of propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate?
propyl 4-[3-(2-propoxyphenyl)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 propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4278286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).