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

C27H25ClFNO5 — CID 71612597

IUPAC2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COCc1ccccc1Cl)CC2
InChIInChI=1S/C27H25ClFNO5/c1-34-25-9-6-17(13-27(32)33)12-21(25)19-7-8-24(29)20-10-11-30(14-22(19)20)26(31)16-35-15-18-4-2-3-5-23(18)28/h2-9,12H,10-11,13-16H2,1H3,(H,32,33)
InChIKeyQWNJNTVVYZAOCW-UHFFFAOYSA-N
MW497.95 g/mol
LogP4.88
Rot. Bonds8

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

2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71612597) has the molecular formula C27H25ClFNO5 and a molecular weight of 497.95 g/mol. Its IUPAC name is 2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71612597
Molecular FormulaC27H25ClFNO5
Molecular Weight497.95 g/mol
Exact Mass497.14
IUPAC Name2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COCc1ccccc1Cl)CC2
InChIInChI=1S/C27H25ClFNO5/c1-34-25-9-6-17(13-27(32)33)12-21(25)19-7-8-24(29)20-10-11-30(14-22(19)20)26(31)16-35-15-18-4-2-3-5-23(18)28/h2-9,12H,10-11,13-16H2,1H3,(H,32,33)
InChIKeyQWNJNTVVYZAOCW-UHFFFAOYSA-N
XLogP4.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71612597) is 2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COCc1ccccc1Cl)CC2.
What is the InChIKey of 2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is QWNJNTVVYZAOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO5/c1-34-25-9-6-17(13-27(32)33)12-21(25)19-7-8-24(29)20-10-11-30(14-22(19)20)26(31)16-35-15-18-4-2-3-5-23(18)28/h2-9,12H,10-11,13-16H2,1H3,(H,32,33).
What are the key properties of 2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 497.95 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71612597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).