2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid

C24H20ClFN2O4 — CID 66654435

IUPAC2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)NCc1ccccc1F
InChIInChI=1S/C24H20ClFN2O4/c25-17-9-10-21(32-14-22(29)30)19(11-17)23-18-7-3-1-6-16(18)13-28(23)24(31)27-12-15-5-2-4-8-20(15)26/h1-11,23H,12-14H2,(H,27,31)(H,29,30)
InChIKeyPQYQZQBHGIHRMJ-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.76
Rot. Bonds6

About 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (PubChem CID 66654435) has the molecular formula C24H20ClFN2O4 and a molecular weight of 454.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
PubChem CID66654435
Molecular FormulaC24H20ClFN2O4
Molecular Weight454.89 g/mol
Exact Mass454.11
IUPAC Name2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)NCc1ccccc1F
InChIInChI=1S/C24H20ClFN2O4/c25-17-9-10-21(32-14-22(29)30)19(11-17)23-18-7-3-1-6-16(18)13-28(23)24(31)27-12-15-5-2-4-8-20(15)26/h1-11,23H,12-14H2,(H,27,31)(H,29,30)
InChIKeyPQYQZQBHGIHRMJ-UHFFFAOYSA-N
XLogP4.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
CID 56597153
2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 56597285
2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 56597421
2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid
CID 56597700
2-[4-chloro-2-(5,7-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 56597862
2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 56598673
2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 56598677
2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 56598935
2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66653642
2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66653668
2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66653739
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
CID 66653782

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (CID 66654435) is 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)NCc1ccccc1F.
What is the InChIKey of 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The InChIKey is PQYQZQBHGIHRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O4/c25-17-9-10-21(32-14-22(29)30)19(11-17)23-18-7-3-1-6-16(18)13-28(23)24(31)27-12-15-5-2-4-8-20(15)26/h1-11,23H,12-14H2,(H,27,31)(H,29,30).
What are the key properties of 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid has a molecular weight of 454.89 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).