5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid

C15H15NO7 — CID 139741129

IUPAC5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid
SMILESC=CCOC(=O)Nc1ccc(OC(=O)OCC=C)c(C(=O)O)c1
InChIInChI=1S/C15H15NO7/c1-3-7-21-14(19)16-10-5-6-12(11(9-10)13(17)18)23-15(20)22-8-4-2/h3-6,9H,1-2,7-8H2,(H,16,19)(H,17,18)
InChIKeyAOKNTVLFZIXNAB-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.82
Rot. Bonds7

About 5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid

5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid (PubChem CID 139741129) has the molecular formula C15H15NO7 and a molecular weight of 321.29 g/mol. Its IUPAC name is 5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid
PubChem CID139741129
Molecular FormulaC15H15NO7
Molecular Weight321.29 g/mol
Exact Mass321.08
IUPAC Name5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid
SMILESC=CCOC(=O)Nc1ccc(OC(=O)OCC=C)c(C(=O)O)c1
InChIInChI=1S/C15H15NO7/c1-3-7-21-14(19)16-10-5-6-12(11(9-10)13(17)18)23-15(20)22-8-4-2/h3-6,9H,1-2,7-8H2,(H,16,19)(H,17,18)
InChIKeyAOKNTVLFZIXNAB-UHFFFAOYSA-N
XLogP2.82
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid
CID 139740995
prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 3455881
methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate
CID 139741057
4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid
CID 139741099
2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid
CID 59042097
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
CID 22341898
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid
CID 174180016
2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 167742474
[4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate
CID 67937910
5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 167736844
2-fluoro-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 144752286

Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid?
The IUPAC name of 5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid (CID 139741129) is 5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid.
What is the SMILES notation for 5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid?
The canonical SMILES for 5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid is C=CCOC(=O)Nc1ccc(OC(=O)OCC=C)c(C(=O)O)c1.
What is the InChIKey of 5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid?
The InChIKey is AOKNTVLFZIXNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO7/c1-3-7-21-14(19)16-10-5-6-12(11(9-10)13(17)18)23-15(20)22-8-4-2/h3-6,9H,1-2,7-8H2,(H,16,19)(H,17,18).
What are the key properties of 5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid?
5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid has a molecular weight of 321.29 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid is sourced from PubChem (CID 139741129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).