3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid

C14H17ClN2O4 — CID 114469438

IUPAC3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
SMILESC=C(C)COCCNC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-9(2)8-21-6-5-16-14(20)17-12-4-3-10(13(18)19)7-11(12)15/h3-4,7H,1,5-6,8H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyLVIJTNAAURFBSK-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.75
Rot. Bonds7

About 3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid

3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid (PubChem CID 114469438) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
PubChem CID114469438
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
SMILESC=C(C)COCCNC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-9(2)8-21-6-5-16-14(20)17-12-4-3-10(13(18)19)7-11(12)15/h3-4,7H,1,5-6,8H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyLVIJTNAAURFBSK-UHFFFAOYSA-N
XLogP2.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

5-chloro-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469348
3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469487
4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid
CID 113465867
4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid
CID 106239371
1-(3,5-dichlorophenyl)-3-[2-(2-methylprop-2-enoxy)ethyl]urea
CID 103769234
5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
CID 114469346
1-(2,4-dichlorophenyl)-3-(2-ethoxyethyl)urea
CID 3314050
4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
CID 63190066
1-(2-fluorophenyl)-3-[2-(2-methylprop-2-enoxy)ethyl]urea
CID 113258094
4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618004
2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469316
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid (CID 114469438) is 3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid is C=C(C)COCCNC(=O)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
The InChIKey is LVIJTNAAURFBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9(2)8-21-6-5-16-14(20)17-12-4-3-10(13(18)19)7-11(12)15/h3-4,7H,1,5-6,8H2,2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 114469438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).