5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid

C17H15NO5 — CID 167736844

IUPAC5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1ccc(Oc2ccccc2)cc1C(=O)O
InChIInChI=1S/C17H15NO5/c1-2-10-22-17(21)18-15-9-8-13(11-14(15)16(19)20)23-12-6-4-3-5-7-12/h2-9,11H,1,10H2,(H,18,21)(H,19,20)
InChIKeyNWEUXHJFLJVMQQ-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.91
Rot. Bonds6

About 5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid

5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid (PubChem CID 167736844) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
PubChem CID167736844
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1ccc(Oc2ccccc2)cc1C(=O)O
InChIInChI=1S/C17H15NO5/c1-2-10-22-17(21)18-15-9-8-13(11-14(15)16(19)20)23-12-6-4-3-5-7-12/h2-9,11H,1,10H2,(H,18,21)(H,19,20)
InChIKeyNWEUXHJFLJVMQQ-UHFFFAOYSA-N
XLogP3.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.91
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

4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
CID 67815012
2-fluoro-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 144752286
prop-2-enyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
CID 67919517
2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 167742474
5-methoxy-2-(phenoxycarbonylamino)benzoic acid
CID 115411200
prop-2-enyl N-(2,4-dimethoxyphenyl)carbamate
CID 91737375
prop-2-enyl N-(4-pyridin-3-yloxyphenyl)carbamate
CID 110188366
ethyl 2-(hydroxyamino)-5-phenoxybenzoate
CID 90258346
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
prop-2-enyl 2-(methoxycarbonylamino)benzoate
CID 101058820
prop-2-enyl N-(2-iodo-4-methylphenyl)carbamate
CID 6426310
6-methyl-3-(prop-2-enoxycarbonylamino)pyridine-2-carboxylic acid
CID 68819422

Frequently Asked Questions

What is the IUPAC name of 5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid?
The IUPAC name of 5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid (CID 167736844) is 5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid.
What is the SMILES notation for 5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid?
The canonical SMILES for 5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid is C=CCOC(=O)Nc1ccc(Oc2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid?
The InChIKey is NWEUXHJFLJVMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-2-10-22-17(21)18-15-9-8-13(11-14(15)16(19)20)23-12-6-4-3-5-7-12/h2-9,11H,1,10H2,(H,18,21)(H,19,20).
What are the key properties of 5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid?
5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid is sourced from PubChem (CID 167736844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).