2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid

C23H19ClFNO5 — CID 110077185

IUPAC2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(F)c(Cl)c1)C(=O)COc1ccccc1Oc1ccccc1
InChIInChI=1S/C23H19ClFNO5/c24-18-12-16(10-11-19(18)25)13-26(14-23(28)29)22(27)15-30-20-8-4-5-9-21(20)31-17-6-2-1-3-7-17/h1-12H,13-15H2,(H,28,29)
InChIKeyBBHVAAHNLCNLKP-UHFFFAOYSA-N
MW443.86 g/mol
LogP4.76
Rot. Bonds9

About 2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid

2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid (PubChem CID 110077185) has the molecular formula C23H19ClFNO5 and a molecular weight of 443.86 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid
PubChem CID110077185
Molecular FormulaC23H19ClFNO5
Molecular Weight443.86 g/mol
Exact Mass443.09
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(F)c(Cl)c1)C(=O)COc1ccccc1Oc1ccccc1
InChIInChI=1S/C23H19ClFNO5/c24-18-12-16(10-11-19(18)25)13-26(14-23(28)29)22(27)15-30-20-8-4-5-9-21(20)31-17-6-2-1-3-7-17/h1-12H,13-15H2,(H,28,29)
InChIKeyBBHVAAHNLCNLKP-UHFFFAOYSA-N
XLogP4.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(3-chloro-4-fluorophenoxy)-N-ethylacetamide
CID 112778759
2-[carboxymethyl-[2-(2,4-dichlorophenoxy)acetyl]amino]acetic acid
CID 63645389
2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid
CID 110165504
N-(3-aminopropyl)-N-[(3-chloro-4-fluorophenyl)methyl]-2-phenylmethoxybenzamide
CID 71214624
2-[carboxymethyl-(2-phenoxyacetyl)amino]acetic acid
CID 63651467
2-[[2-(2-fluorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265053
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-ethylacetamide
CID 112978890
5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768087
N-[(4-tert-butylphenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxyacetamide
CID 141107916
2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 119193563

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid (CID 110077185) is 2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid is O=C(O)CN(Cc1ccc(F)c(Cl)c1)C(=O)COc1ccccc1Oc1ccccc1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid?
The InChIKey is BBHVAAHNLCNLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO5/c24-18-12-16(10-11-19(18)25)13-26(14-23(28)29)22(27)15-30-20-8-4-5-9-21(20)31-17-6-2-1-3-7-17/h1-12H,13-15H2,(H,28,29).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid?
2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid has a molecular weight of 443.86 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid is sourced from PubChem (CID 110077185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).