2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C28H25ClFNO4 — CID 71611973

IUPAC2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1)CC2
InChIInChI=1S/C28H25ClFNO4/c1-35-26-9-2-16(13-27(32)33)12-22(26)19-7-8-25(30)20-10-11-31(15-24(19)20)28(34)23-14-21(23)17-3-5-18(29)6-4-17/h2-9,12,21,23H,10-11,13-15H2,1H3,(H,32,33)/t21-,23+/m0/s1
InChIKeyQQCUUUPNXRRZBC-JTHBVZDNSA-N
MW493.96 g/mol
LogP5.47
Rot. Bonds6

About 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71611973) has the molecular formula C28H25ClFNO4 and a molecular weight of 493.96 g/mol. Its IUPAC name is 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71611973
Molecular FormulaC28H25ClFNO4
Molecular Weight493.96 g/mol
Exact Mass493.15
IUPAC Name2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1)CC2
InChIInChI=1S/C28H25ClFNO4/c1-35-26-9-2-16(13-27(32)33)12-22(26)19-7-8-25(30)20-10-11-31(15-24(19)20)28(34)23-14-21(23)17-3-5-18(29)6-4-17/h2-9,12,21,23H,10-11,13-15H2,1H3,(H,32,33)/t21-,23+/m0/s1
InChIKeyQQCUUUPNXRRZBC-JTHBVZDNSA-N
XLogP5.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71611973) is 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1)CC2.
What is the InChIKey of 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is QQCUUUPNXRRZBC-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H25ClFNO4/c1-35-26-9-2-16(13-27(32)33)12-22(26)19-7-8-25(30)20-10-11-31(15-24(19)20)28(34)23-14-21(23)17-3-5-18(29)6-4-17/h2-9,12,21,23H,10-11,13-15H2,1H3,(H,32,33)/t21-,23+/m0/s1.
What are the key properties of 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 493.96 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).