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

C28H26ClNO4 — CID 66656264

IUPAC2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cccc([C@@H]2C[C@H]2C(=O)N2CCc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C28H26ClNO4/c1-17-5-4-7-19(13-17)22-15-23(22)28(33)30-12-11-18-6-2-3-8-21(18)27(30)24-14-20(29)9-10-25(24)34-16-26(31)32/h2-10,13-14,22-23,27H,11-12,15-16H2,1H3,(H,31,32)/t22-,23+,27?/m0/s1
InChIKeyPUEXYCMLBCFFAD-FOCHENRBSA-N
MW475.97 g/mol
LogP5.39
Rot. Bonds6

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

2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66656264) has the molecular formula C28H26ClNO4 and a molecular weight of 475.97 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66656264
Molecular FormulaC28H26ClNO4
Molecular Weight475.97 g/mol
Exact Mass475.16
IUPAC Name2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cccc([C@@H]2C[C@H]2C(=O)N2CCc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C28H26ClNO4/c1-17-5-4-7-19(13-17)22-15-23(22)28(33)30-12-11-18-6-2-3-8-21(18)27(30)24-14-20(29)9-10-25(24)34-16-26(31)32/h2-10,13-14,22-23,27H,11-12,15-16H2,1H3,(H,31,32)/t22-,23+,27?/m0/s1
InChIKeyPUEXYCMLBCFFAD-FOCHENRBSA-N
XLogP5.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 55.39
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-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66656264) is 2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1cccc([C@@H]2C[C@H]2C(=O)N2CCc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is PUEXYCMLBCFFAD-FOCHENRBSA-N. The full InChI is InChI=1S/C28H26ClNO4/c1-17-5-4-7-19(13-17)22-15-23(22)28(33)30-12-11-18-6-2-3-8-21(18)27(30)24-14-20(29)9-10-25(24)34-16-26(31)32/h2-10,13-14,22-23,27H,11-12,15-16H2,1H3,(H,31,32)/t22-,23+,27?/m0/s1.
What are the key properties of 2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 475.97 g/mol, XLogP of 5.39, 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-methylphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66656264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).