2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid

C32H34FNO4 — CID 118353157

IUPAC2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
SMILESCCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CC1(C)CCCc3ccccc31)CC2
InChIInChI=1S/C32H34FNO4/c1-3-38-29-13-10-21(18-31(36)37)17-25(29)23-11-12-28(33)24-14-16-34(20-26(23)24)30(35)19-32(2)15-6-8-22-7-4-5-9-27(22)32/h4-5,7,9-13,17H,3,6,8,14-16,18-20H2,1-2H3,(H,36,37)
InChIKeyVPKPKUCZOBEHIM-UHFFFAOYSA-N
MW515.63 g/mol
LogP6.09
Rot. Bonds7

About 2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid

2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid (PubChem CID 118353157) has the molecular formula C32H34FNO4 and a molecular weight of 515.63 g/mol. Its IUPAC name is 2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
PubChem CID118353157
Molecular FormulaC32H34FNO4
Molecular Weight515.63 g/mol
Exact Mass515.25
IUPAC Name2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
SMILESCCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CC1(C)CCCc3ccccc31)CC2
InChIInChI=1S/C32H34FNO4/c1-3-38-29-13-10-21(18-31(36)37)17-25(29)23-11-12-28(33)24-14-16-34(20-26(23)24)30(35)19-32(2)15-6-8-22-7-4-5-9-27(22)32/h4-5,7,9-13,17H,3,6,8,14-16,18-20H2,1-2H3,(H,36,37)
InChIKeyVPKPKUCZOBEHIM-UHFFFAOYSA-N
XLogP6.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid (CID 118353157) is 2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid is CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CC1(C)CCCc3ccccc31)CC2.
What is the InChIKey of 2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The InChIKey is VPKPKUCZOBEHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FNO4/c1-3-38-29-13-10-21(18-31(36)37)17-25(29)23-11-12-28(33)24-14-16-34(20-26(23)24)30(35)19-32(2)15-6-8-22-7-4-5-9-27(22)32/h4-5,7,9-13,17H,3,6,8,14-16,18-20H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid has a molecular weight of 515.63 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-3-[5-fluoro-2-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid is sourced from PubChem (CID 118353157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).