4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid

C16H19NO3 — CID 82071251

IUPAC4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid
SMILESC=CCN(CC=C)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H19NO3/c1-3-11-17(12-4-2)15(18)10-7-13-5-8-14(9-6-13)16(19)20/h3-6,8-9H,1-2,7,10-12H2,(H,19,20)
InChIKeyFGTYQWCLTBYLGE-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.52
Rot. Bonds8

About 4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid

4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid (PubChem CID 82071251) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid
PubChem CID82071251
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid
SMILESC=CCN(CC=C)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H19NO3/c1-3-11-17(12-4-2)15(18)10-7-13-5-8-14(9-6-13)16(19)20/h3-6,8-9H,1-2,7,10-12H2,(H,19,20)
InChIKeyFGTYQWCLTBYLGE-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]benzoic acid
CID 43214193
N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide
CID 82103858
3-amino-N-(2-phenylethyl)-N-prop-2-enylpropanamide;hydrochloride
CID 119305396
3-(3-fluorophenyl)-N,N-bis(prop-2-enyl)propanamide
CID 78829539
4-[bis(prop-2-enyl)sulfamoylmethyl]benzoic acid
CID 43362563
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid
CID 110447067
4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 82071551
4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 11705513
4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid
CID 82071678
2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid
CID 82326085
ethyl 2-[prop-2-enyl(3-pyridin-4-ylpropanoyl)amino]acetate
CID 115538896

Frequently Asked Questions

What is the IUPAC name of 4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid (CID 82071251) is 4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid is C=CCN(CC=C)C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is FGTYQWCLTBYLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-11-17(12-4-2)15(18)10-7-13-5-8-14(9-6-13)16(19)20/h3-6,8-9H,1-2,7,10-12H2,(H,19,20).
What are the key properties of 4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid?
4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 82071251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).