2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C27H24FNO4 — CID 66653947

IUPAC2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1ccccc1/C=C/C(=O)N1CCc2ccccc2C1c1cc(F)ccc1OCC(=O)O
InChIInChI=1S/C27H24FNO4/c1-18-6-2-3-7-19(18)10-13-25(30)29-15-14-20-8-4-5-9-22(20)27(29)23-16-21(28)11-12-24(23)33-17-26(31)32/h2-13,16,27H,14-15,17H2,1H3,(H,31,32)/b13-10+
InChIKeyDBLRCBFAEOVSND-JLHYYAGUSA-N
MW445.49 g/mol
LogP4.79
Rot. Bonds6

About 2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66653947) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66653947
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1ccccc1/C=C/C(=O)N1CCc2ccccc2C1c1cc(F)ccc1OCC(=O)O
InChIInChI=1S/C27H24FNO4/c1-18-6-2-3-7-19(18)10-13-25(30)29-15-14-20-8-4-5-9-22(20)27(29)23-16-21(28)11-12-24(23)33-17-26(31)32/h2-13,16,27H,14-15,17H2,1H3,(H,31,32)/b13-10+
InChIKeyDBLRCBFAEOVSND-JLHYYAGUSA-N
XLogP4.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66653947) is 2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1ccccc1/C=C/C(=O)N1CCc2ccccc2C1c1cc(F)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is DBLRCBFAEOVSND-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-18-6-2-3-7-19(18)10-13-25(30)29-15-14-20-8-4-5-9-22(20)27(29)23-16-21(28)11-12-24(23)33-17-26(31)32/h2-13,16,27H,14-15,17H2,1H3,(H,31,32)/b13-10+.
What are the key properties of 2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 445.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66653947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).