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

C20H21NO4 — CID 3535563

IUPACmethyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOc1ccc(C=CC(=O)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H21NO4/c1-3-14-25-18-11-4-15(5-12-18)6-13-19(22)21-17-9-7-16(8-10-17)20(23)24-2/h4-13H,3,14H2,1-2H3,(H,21,22)
InChIKeySCJDYTXCIRQLET-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.91
Rot. Bonds7

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

methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 3535563) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID3535563
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOc1ccc(C=CC(=O)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H21NO4/c1-3-14-25-18-11-4-15(5-12-18)6-13-19(22)21-17-9-7-16(8-10-17)20(23)24-2/h4-13H,3,14H2,1-2H3,(H,21,22)
InChIKeySCJDYTXCIRQLET-UHFFFAOYSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.91
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

(E)-3-(4-chlorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 17195487
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4623630
methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate
CID 55771610
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
CID 30873433
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 17227131
hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19173123
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
N-(3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791655
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate (CID 3535563) is methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate is CCCOc1ccc(C=CC(=O)Nc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is SCJDYTXCIRQLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-14-25-18-11-4-15(5-12-18)6-13-19(22)21-17-9-7-16(8-10-17)20(23)24-2/h4-13H,3,14H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate?
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.91, 7 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]benzoate is sourced from PubChem (CID 3535563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).