4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid

C14H18ClNO5 — CID 43114925

IUPAC4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
SMILESCCC(C)NC(=O)COc1c(Cl)cc(C(=O)O)cc1OC
InChIInChI=1S/C14H18ClNO5/c1-4-8(2)16-12(17)7-21-13-10(15)5-9(14(18)19)6-11(13)20-3/h5-6,8H,4,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyZXXVVQUXXOLPFT-UHFFFAOYSA-N
MW315.75 g/mol
LogP2.34
Rot. Bonds7

About 4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid

4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid (PubChem CID 43114925) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is 4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
PubChem CID43114925
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
SMILESCCC(C)NC(=O)COc1c(Cl)cc(C(=O)O)cc1OC
InChIInChI=1S/C14H18ClNO5/c1-4-8(2)16-12(17)7-21-13-10(15)5-9(14(18)19)6-11(13)20-3/h5-6,8H,4,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyZXXVVQUXXOLPFT-UHFFFAOYSA-N
XLogP2.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898007
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
(2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid
CID 119193825
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899329
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899328
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253728
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
N-butan-2-yl-2-(3,5-dimethoxyphenoxy)acetamide
CID 78530824

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid?
The IUPAC name of 4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid (CID 43114925) is 4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid?
The canonical SMILES for 4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid is CCC(C)NC(=O)COc1c(Cl)cc(C(=O)O)cc1OC.
What is the InChIKey of 4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid?
The InChIKey is ZXXVVQUXXOLPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5/c1-4-8(2)16-12(17)7-21-13-10(15)5-9(14(18)19)6-11(13)20-3/h5-6,8H,4,7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid?
4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid has a molecular weight of 315.75 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid is sourced from PubChem (CID 43114925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).