4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid

C14H18ClNO5 — CID 28898119

IUPAC4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C14H18ClNO5/c1-14(2,3)16-11(17)7-21-12-9(15)5-8(13(18)19)6-10(12)20-4/h5-6H,7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyWKCDVEBDAGRNKX-UHFFFAOYSA-N
MW315.75 g/mol
LogP2.34
Rot. Bonds5

About 4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid

4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid (PubChem CID 28898119) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
PubChem CID28898119
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C14H18ClNO5/c1-14(2,3)16-11(17)7-21-12-9(15)5-8(13(18)19)6-10(12)20-4/h5-6H,7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyWKCDVEBDAGRNKX-UHFFFAOYSA-N
XLogP2.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(carbamoylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898007
4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 43114925
3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
CID 61487582
3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071
N-tert-butyl-3-chloro-4-ethoxy-5-methoxybenzamide
CID 51149799
N-[2-(tert-butylamino)-2-oxoethyl]-3-chloro-4-ethoxy-5-methoxybenzamide
CID 26457001
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid
CID 117053248
N-[2-(tert-butylamino)-2-oxoethyl]-3-chloro-5-methoxy-4-(2-methylpropoxy)benzamide
CID 41276636
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
N-tert-butyl-2-(2-methoxyphenoxy)acetamide
CID 922262
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid?
The IUPAC name of 4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid (CID 28898119) is 4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid?
The canonical SMILES for 4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(Cl)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid?
The InChIKey is WKCDVEBDAGRNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5/c1-14(2,3)16-11(17)7-21-12-9(15)5-8(13(18)19)6-10(12)20-4/h5-6H,7H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid?
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid has a molecular weight of 315.75 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid is sourced from PubChem (CID 28898119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).