2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C27H24FNO4 — CID 71610873

IUPAC2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)/C=C/c1ccccc1)CC2
InChIInChI=1S/C27H24FNO4/c1-33-25-11-7-19(16-27(31)32)15-22(25)20-9-10-24(28)21-13-14-29(17-23(20)21)26(30)12-8-18-5-3-2-4-6-18/h2-12,15H,13-14,16-17H2,1H3,(H,31,32)/b12-8+
InChIKeyOKEBGKGUDWCHRO-XYOKQWHBSA-N
MW445.49 g/mol
LogP4.73
Rot. Bonds6

About 2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71610873) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71610873
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)/C=C/c1ccccc1)CC2
InChIInChI=1S/C27H24FNO4/c1-33-25-11-7-19(16-27(31)32)15-22(25)20-9-10-24(28)21-13-14-29(17-23(20)21)26(30)12-8-18-5-3-2-4-6-18/h2-12,15H,13-14,16-17H2,1H3,(H,31,32)/b12-8+
InChIKeyOKEBGKGUDWCHRO-XYOKQWHBSA-N
XLogP4.73
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 ≤ 54.73
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-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71610873) is 2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)/C=C/c1ccccc1)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is OKEBGKGUDWCHRO-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-33-25-11-7-19(16-27(31)32)15-22(25)20-9-10-24(28)21-13-14-29(17-23(20)21)26(30)12-8-18-5-3-2-4-6-18/h2-12,15H,13-14,16-17H2,1H3,(H,31,32)/b12-8+.
What are the key properties of 2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 445.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71610873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).