2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C26H19ClFNO4 — CID 56598935

IUPAC2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2cccc(F)c2CCN1C(=O)C#Cc1ccccc1
InChIInChI=1S/C26H19ClFNO4/c27-18-10-11-23(33-16-25(31)32)21(15-18)26-20-7-4-8-22(28)19(20)13-14-29(26)24(30)12-9-17-5-2-1-3-6-17/h1-8,10-11,15,26H,13-14,16H2,(H,31,32)
InChIKeyHFVLXJWBBZDCPO-UHFFFAOYSA-N
MW463.89 g/mol
LogP4.47
Rot. Bonds4

About 2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 56598935) has the molecular formula C26H19ClFNO4 and a molecular weight of 463.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID56598935
Molecular FormulaC26H19ClFNO4
Molecular Weight463.89 g/mol
Exact Mass463.10
IUPAC Name2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2cccc(F)c2CCN1C(=O)C#Cc1ccccc1
InChIInChI=1S/C26H19ClFNO4/c27-18-10-11-23(33-16-25(31)32)21(15-18)26-20-7-4-8-22(28)19(20)13-14-29(26)24(30)12-9-17-5-2-1-3-6-17/h1-8,10-11,15,26H,13-14,16H2,(H,31,32)
InChIKeyHFVLXJWBBZDCPO-UHFFFAOYSA-N
XLogP4.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 56598935) is 2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2cccc(F)c2CCN1C(=O)C#Cc1ccccc1.
What is the InChIKey of 2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is HFVLXJWBBZDCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFNO4/c27-18-10-11-23(33-16-25(31)32)21(15-18)26-20-7-4-8-22(28)19(20)13-14-29(26)24(30)12-9-17-5-2-1-3-6-17/h1-8,10-11,15,26H,13-14,16H2,(H,31,32).
What are the key properties of 2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 463.89 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[5-fluoro-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 56598935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).