2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid

C13H13NO7 — CID 59042097

IUPAC2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid
SMILESC=CC(=O)OCCOC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H13NO7/c1-2-11(16)20-5-6-21-13(19)14-8-3-4-10(15)9(7-8)12(17)18/h2-4,7,15H,1,5-6H2,(H,14,19)(H,17,18)
InChIKeyLSTHKMKSAFUDME-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.37
Rot. Bonds6

About 2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid

2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid (PubChem CID 59042097) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid
PubChem CID59042097
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid
SMILESC=CC(=O)OCCOC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H13NO7/c1-2-11(16)20-5-6-21-13(19)14-8-3-4-10(15)9(7-8)12(17)18/h2-4,7,15H,1,5-6H2,(H,14,19)(H,17,18)
InChIKeyLSTHKMKSAFUDME-UHFFFAOYSA-N
XLogP1.37
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
5-(but-3-enoylamino)-2-hydroxybenzoic acid
CID 62685346
ethane;2-[(4-ethylphenyl)carbamoyloxy]ethyl prop-2-enoate
CID 156746910
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-hydroxy-4-(2-phenylethoxycarbonylamino)benzoic acid
CID 19001014
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid
CID 44626050
2-[[5-(hydroxyamino)-2-methylphenyl]carbamoyloxy]ethyl prop-2-enoate
CID 177169829
2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid
CID 71257105
2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid
CID 75057952
5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid
CID 139741129
2-(2-hydroxybenzoyl)peroxyethyl prop-2-enoate
CID 87705823

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid?
The IUPAC name of 2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid (CID 59042097) is 2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid is C=CC(=O)OCCOC(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid?
The InChIKey is LSTHKMKSAFUDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO7/c1-2-11(16)20-5-6-21-13(19)14-8-3-4-10(15)9(7-8)12(17)18/h2-4,7,15H,1,5-6H2,(H,14,19)(H,17,18).
What are the key properties of 2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid?
2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid has a molecular weight of 295.25 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 59042097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).