2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid

C17H15Cl2NO3 — CID 166399623

IUPAC2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid
SMILESC[C@H](NC(=O)c1ccc(CC(=O)O)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H15Cl2NO3/c1-10(14-9-13(18)6-7-15(14)19)20-17(23)12-4-2-11(3-5-12)8-16(21)22/h2-7,9-10H,8H2,1H3,(H,20,23)(H,21,22)/t10-/m0/s1
InChIKeyKKVXGEOAGZCQHY-JTQLQIEISA-N
MW352.22 g/mol
LogP4.11
Rot. Bonds5

About 2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid

2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid (PubChem CID 166399623) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid
PubChem CID166399623
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid
SMILESC[C@H](NC(=O)c1ccc(CC(=O)O)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H15Cl2NO3/c1-10(14-9-13(18)6-7-15(14)19)20-17(23)12-4-2-11(3-5-12)8-16(21)22/h2-7,9-10H,8H2,1H3,(H,20,23)(H,21,22)/t10-/m0/s1
InChIKeyKKVXGEOAGZCQHY-JTQLQIEISA-N
XLogP4.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(carbamoylamino)methyl]-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 78772937
4-(chloromethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81377370
4-amino-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 43101350
3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122010888
4-(2-aminoethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81375650
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-methylsulfonylbenzamide
CID 9441444
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide
CID 112819236
4-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43887548
(2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150939
4-(benzenesulfonylmethyl)-N-[1-(2-chlorophenyl)ethyl]benzamide
CID 55758138
N-[1-(2,5-difluorophenyl)ethyl]-4-fluorobenzamide
CID 60737307
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25439790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid (CID 166399623) is 2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid is C[C@H](NC(=O)c1ccc(CC(=O)O)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid?
The InChIKey is KKVXGEOAGZCQHY-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-10(14-9-13(18)6-7-15(14)19)20-17(23)12-4-2-11(3-5-12)8-16(21)22/h2-7,9-10H,8H2,1H3,(H,20,23)(H,21,22)/t10-/m0/s1.
What are the key properties of 2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid?
2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid has a molecular weight of 352.22 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid is sourced from PubChem (CID 166399623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).