2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid

C18H18ClNO4 — CID 68745701

IUPAC2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C18H18ClNO4/c1-12(18(22)23)24-16-8-2-13(3-9-16)10-11-20-17(21)14-4-6-15(19)7-5-14/h2-9,12H,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyKMRQOEFLKRIWKS-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.16
Rot. Bonds7

About 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid

2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid (PubChem CID 68745701) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid
PubChem CID68745701
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C18H18ClNO4/c1-12(18(22)23)24-16-8-2-13(3-9-16)10-11-20-17(21)14-4-6-15(19)7-5-14/h2-9,12H,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyKMRQOEFLKRIWKS-UHFFFAOYSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 27646459
4-chloro-N-[2-[2-(4-methylphenoxy)propanoylamino]ethyl]benzamide
CID 134039933
4-(hydroxymethyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 126821115
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
4-chloro-N-[2-(4-chlorophenoxy)propyl]benzamide
CID 51065326
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
2-[2-(4-chlorophenoxy)propanoylamino]-N-(2-phenylethyl)benzamide
CID 4944061
N-[2-[4-(dimethylamino)phenyl]ethyl]-4-propan-2-yloxybenzamide
CID 16889377
4-chloro-N-[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutyl]benzamide
CID 17432466
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8867295
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-methylbenzamide
CID 7997620

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid (CID 68745701) is 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid is CC(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid?
The InChIKey is KMRQOEFLKRIWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-12(18(22)23)24-16-8-2-13(3-9-16)10-11-20-17(21)14-4-6-15(19)7-5-14/h2-9,12H,10-11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid?
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid has a molecular weight of 347.80 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 68745701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).