2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C27H23ClFNO4 — CID 66654578

IUPAC2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H23ClFNO4/c28-18-7-10-24(34-15-25(31)32)23(13-18)26-20-4-2-1-3-16(20)11-12-30(26)27(33)22-14-21(22)17-5-8-19(29)9-6-17/h1-10,13,21-22,26H,11-12,14-15H2,(H,31,32)/t21-,22+,26-/m0/s1
InChIKeyBLOWRKABUWIVPZ-VRUMLPLGSA-N
MW479.94 g/mol
LogP5.22
Rot. Bonds6

About 2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654578) has the molecular formula C27H23ClFNO4 and a molecular weight of 479.94 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654578
Molecular FormulaC27H23ClFNO4
Molecular Weight479.94 g/mol
Exact Mass479.13
IUPAC Name2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H23ClFNO4/c28-18-7-10-24(34-15-25(31)32)23(13-18)26-20-4-2-1-3-16(20)11-12-30(26)27(33)22-14-21(22)17-5-8-19(29)9-6-17/h1-10,13,21-22,26H,11-12,14-15H2,(H,31,32)/t21-,22+,26-/m0/s1
InChIKeyBLOWRKABUWIVPZ-VRUMLPLGSA-N
XLogP5.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66656224
2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66656264
2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66656399
2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
CID 66656372
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
2-[4-chloro-2-[2-[2-[(5-fluoro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387315
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 66654165
2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654621
2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387333
2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387506
2-[4-chloro-2-[2-[2-[(6-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387596

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654578) is 2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is BLOWRKABUWIVPZ-VRUMLPLGSA-N. The full InChI is InChI=1S/C27H23ClFNO4/c28-18-7-10-24(34-15-25(31)32)23(13-18)26-20-4-2-1-3-16(20)11-12-30(26)27(33)22-14-21(22)17-5-8-19(29)9-6-17/h1-10,13,21-22,26H,11-12,14-15H2,(H,31,32)/t21-,22+,26-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 479.94 g/mol, XLogP of 5.22, 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-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).