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

C26H21ClFNO4 — CID 66656372

IUPAC2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)[C@@H]1C[C@H]1c1cccc(F)c1
InChIInChI=1S/C26H21ClFNO4/c27-17-8-9-23(33-14-24(30)31)22(11-17)25-19-7-2-1-4-16(19)13-29(25)26(32)21-12-20(21)15-5-3-6-18(28)10-15/h1-11,20-21,25H,12-14H2,(H,30,31)/t20-,21+,25?/m0/s1
InChIKeyMRRNKXWFXNMHAL-SXNCYPNXSA-N
MW465.91 g/mol
LogP5.18
Rot. Bonds6

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

2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (PubChem CID 66656372) has the molecular formula C26H21ClFNO4 and a molecular weight of 465.91 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
PubChem CID66656372
Molecular FormulaC26H21ClFNO4
Molecular Weight465.91 g/mol
Exact Mass465.11
IUPAC Name2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)[C@@H]1C[C@H]1c1cccc(F)c1
InChIInChI=1S/C26H21ClFNO4/c27-17-8-9-23(33-14-24(30)31)22(11-17)25-19-7-2-1-4-16(19)13-29(25)26(32)21-12-20(21)15-5-3-6-18(28)10-15/h1-11,20-21,25H,12-14H2,(H,30,31)/t20-,21+,25?/m0/s1
InChIKeyMRRNKXWFXNMHAL-SXNCYPNXSA-N
XLogP5.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.91
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (CID 66656372) is 2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)[C@@H]1C[C@H]1c1cccc(F)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The InChIKey is MRRNKXWFXNMHAL-SXNCYPNXSA-N. The full InChI is InChI=1S/C26H21ClFNO4/c27-17-8-9-23(33-14-24(30)31)22(11-17)25-19-7-2-1-4-16(19)13-29(25)26(32)21-12-20(21)15-5-3-6-18(28)10-15/h1-11,20-21,25H,12-14H2,(H,30,31)/t20-,21+,25?/m0/s1.
What are the key properties of 2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid has a molecular weight of 465.91 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66656372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).