3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid

C14H17NO5 — CID 119214233

IUPAC3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
SMILESC=CCCC(=O)Nc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C14H17NO5/c1-4-5-6-12(16)15-10-7-9(14(17)18)8-11(19-2)13(10)20-3/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyBKZWCWTYGYAFDM-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.31
Rot. Bonds7

About 3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid

3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid (PubChem CID 119214233) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
PubChem CID119214233
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
SMILESC=CCCC(=O)Nc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C14H17NO5/c1-4-5-6-12(16)15-10-7-9(14(17)18)8-11(19-2)13(10)20-3/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyBKZWCWTYGYAFDM-UHFFFAOYSA-N
XLogP2.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146
3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid
CID 120521326
methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate
CID 119803077
3,4-dimethoxy-5-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]benzoic acid
CID 119214247
3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
CID 120606615
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214278
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214279
3-(butanoylamino)-5-chloro-4-methoxybenzoic acid
CID 25239385
2-methoxy-4-(pent-4-enoylamino)benzoic acid
CID 107208821

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid?
The IUPAC name of 3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid (CID 119214233) is 3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid is C=CCCC(=O)Nc1cc(C(=O)O)cc(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid?
The InChIKey is BKZWCWTYGYAFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-5-6-12(16)15-10-7-9(14(17)18)8-11(19-2)13(10)20-3/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H,17,18).
What are the key properties of 3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid?
3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid has a molecular weight of 279.29 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid is sourced from PubChem (CID 119214233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).