4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid

C14H17NO5 — CID 62684146

IUPAC4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
SMILESC=CCCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C14H17NO5/c1-4-5-6-13(16)15-10-8-12(20-3)11(19-2)7-9(10)14(17)18/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyARSQAUVNBDCMFT-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.31
Rot. Bonds7

About 4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid

4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid (PubChem CID 62684146) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
PubChem CID62684146
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
SMILESC=CCCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C14H17NO5/c1-4-5-6-13(16)15-10-8-12(20-3)11(19-2)7-9(10)14(17)18/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyARSQAUVNBDCMFT-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

2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
CID 61157131
2-methoxy-4-(pent-4-enoylamino)benzoic acid
CID 107208821
3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
CID 119214233
4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
CID 45428095
5-hydroxy-2-(pent-4-enoylamino)benzoic acid
CID 55102905
2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid
CID 108795600
4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid
CID 107937657
4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 131977445
2-(butanoylamino)-4,5-dimethoxybenzoate
CID 7165151
4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid
CID 170331974
methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119677751
ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
CID 142222360

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid (CID 62684146) is 4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid is C=CCCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O.
What is the InChIKey of 4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid?
The InChIKey is ARSQAUVNBDCMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-5-6-13(16)15-10-8-12(20-3)11(19-2)7-9(10)14(17)18/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H,17,18).
What are the key properties of 4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid?
4,5-dimethoxy-2-(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 4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid is sourced from PubChem (CID 62684146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).