4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid

C18H18ClNO4 — CID 28677125

IUPAC4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18ClNO4/c1-18(2,24-15-9-7-14(19)8-10-15)17(23)20-11-12-3-5-13(6-4-12)16(21)22/h3-10H,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyZLDNEKYBPPVCLJ-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.51
Rot. Bonds6

About 4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid

4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid (PubChem CID 28677125) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
PubChem CID28677125
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18ClNO4/c1-18(2,24-15-9-7-14(19)8-10-15)17(23)20-11-12-3-5-13(6-4-12)16(21)22/h3-10H,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyZLDNEKYBPPVCLJ-UHFFFAOYSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 154646142
2-(4-chlorophenoxy)-N-[(4-cyanophenyl)methyl]-2-methylpropanamide
CID 134035338
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
2-(4-chlorophenoxy)-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylpropanamide
CID 51303948
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383
4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 17171925
2-[4-(4-chlorobenzoyl)phenoxy]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 71499301
2-(4-chlorophenoxy)-N-(6-hydroxyhexyl)-2-methylpropanamide
CID 103919455
2-(4-chlorophenoxy)-N-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpropanamide
CID 71910218
3-chloro-N-[(4-chlorophenyl)methyl]-2,2-dimethylpropanamide
CID 19429474

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid (CID 28677125) is 4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid?
The InChIKey is ZLDNEKYBPPVCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-18(2,24-15-9-7-14(19)8-10-15)17(23)20-11-12-3-5-13(6-4-12)16(21)22/h3-10H,11H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid?
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid has a molecular weight of 347.80 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 28677125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).