3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid

C14H16ClNO4 — CID 45303918

IUPAC3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid
SMILESCC(NC(=O)COc1ccc(C(=O)O)cc1Cl)C1CC1
InChIInChI=1S/C14H16ClNO4/c1-8(9-2-3-9)16-13(17)7-20-12-5-4-10(14(18)19)6-11(12)15/h4-6,8-9H,2-3,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyJWPSMQOKBJNRBW-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.33
Rot. Bonds6

About 3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid

3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid (PubChem CID 45303918) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid
PubChem CID45303918
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid
SMILESCC(NC(=O)COc1ccc(C(=O)O)cc1Cl)C1CC1
InChIInChI=1S/C14H16ClNO4/c1-8(9-2-3-9)16-13(17)7-20-12-5-4-10(14(18)19)6-11(12)15/h4-6,8-9H,2-3,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyJWPSMQOKBJNRBW-UHFFFAOYSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8587870
3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid
CID 146171644
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
2-(4-acetyl-2-methoxyphenoxy)-N-[(1R)-1-cyclopropylethyl]acetamide
CID 8808309
2-(2-bromo-4-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 51202181
3-chloro-4-[2-(methoxycarbonylamino)-2-oxoethoxy]benzoic acid
CID 60676405
2-(4-bromo-2-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 47113835
2-(4-bromo-2-chlorophenoxy)-N-[1-(oxolan-2-yl)ethyl]acetamide
CID 2970318
methyl 4-[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethoxy]benzoate
CID 34140038
2-(6-acetylnaphthalen-2-yl)oxy-N-(1-cyclopropylethyl)acetamide
CID 71863242
methyl 2-[2-(1-cyclopropylethylamino)-2-oxoethoxy]-5-methoxybenzoate
CID 47069669
3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
CID 45303892

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid (CID 45303918) is 3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid is CC(NC(=O)COc1ccc(C(=O)O)cc1Cl)C1CC1.
What is the InChIKey of 3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is JWPSMQOKBJNRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-8(9-2-3-9)16-13(17)7-20-12-5-4-10(14(18)19)6-11(12)15/h4-6,8-9H,2-3,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid?
3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 45303918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).