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

C21H23NO4 — CID 55771610

IUPACmethyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate
SMILESCCCOc1ccc(C=CC(=O)NCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C21H23NO4/c1-3-14-26-19-11-6-16(7-12-19)8-13-20(23)22-15-17-4-9-18(10-5-17)21(24)25-2/h4-13H,3,14-15H2,1-2H3,(H,22,23)
InChIKeyIJVLDUNKJIEFMZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.59
Rot. Bonds8

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

methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate (PubChem CID 55771610) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate
PubChem CID55771610
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate
SMILESCCCOc1ccc(C=CC(=O)NCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C21H23NO4/c1-3-14-26-19-11-6-16(7-12-19)8-13-20(23)22-15-17-4-9-18(10-5-17)21(24)25-2/h4-13H,3,14-15H2,1-2H3,(H,22,23)
InChIKeyIJVLDUNKJIEFMZ-UHFFFAOYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.59
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

methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate
CID 26903189
(E)-3-(4-methoxyphenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]prop-2-enamide
CID 54776580
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094
N-tert-butyl-3-(4-propoxyphenyl)prop-2-enamide
CID 2791771
methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
CID 17438984
4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate
CID 4280353

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate (CID 55771610) is methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate is CCCOc1ccc(C=CC(=O)NCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate?
The InChIKey is IJVLDUNKJIEFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-14-26-19-11-6-16(7-12-19)8-13-20(23)22-15-17-4-9-18(10-5-17)21(24)25-2/h4-13H,3,14-15H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate?
methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate has a molecular weight of 353.42 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate is sourced from PubChem (CID 55771610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).