2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid

C13H15NO5 — CID 166000723

IUPAC2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid
SMILESC=CCOC(=O)NCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H15NO5/c1-2-8-19-13(17)14-7-9-18-11-6-4-3-5-10(11)12(15)16/h2-6H,1,7-9H2,(H,14,17)(H,15,16)
InChIKeySGQZZXWVPNOJDC-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.68
Rot. Bonds7

About 2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid

2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid (PubChem CID 166000723) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid
PubChem CID166000723
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Name2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid
SMILESC=CCOC(=O)NCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H15NO5/c1-2-8-19-13(17)14-7-9-18-11-6-4-3-5-10(11)12(15)16/h2-6H,1,7-9H2,(H,14,17)(H,15,16)
InChIKeySGQZZXWVPNOJDC-UHFFFAOYSA-N
XLogP1.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
CID 67919517
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
2-(2-prop-2-enoxyethoxy)benzohydrazide
CID 63576125
prop-2-enyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 108571704
prop-2-enyl N-[2-(3-phenoxypropanoylamino)ethyl]carbamate
CID 108573558
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116

Frequently Asked Questions

What is the IUPAC name of 2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid (CID 166000723) is 2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid is C=CCOC(=O)NCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid?
The InChIKey is SGQZZXWVPNOJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-8-19-13(17)14-7-9-18-11-6-4-3-5-10(11)12(15)16/h2-6H,1,7-9H2,(H,14,17)(H,15,16).
What are the key properties of 2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid?
2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid has a molecular weight of 265.27 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid is sourced from PubChem (CID 166000723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).