2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C20H20BrFO3 — CID 175505130

IUPAC2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OCCc3ccccc3)c(Br)c(F)c2C1
InChIInChI=1S/C20H20BrFO3/c21-19-17(25-9-8-13-4-2-1-3-5-13)12-15-7-6-14(11-18(23)24)10-16(15)20(19)22/h1-5,12,14H,6-11H2,(H,23,24)
InChIKeyVVCGTSVJBVRCQS-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.79
Rot. Bonds6

About 2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 175505130) has the molecular formula C20H20BrFO3 and a molecular weight of 407.28 g/mol. Its IUPAC name is 2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID175505130
Molecular FormulaC20H20BrFO3
Molecular Weight407.28 g/mol
Exact Mass406.06
IUPAC Name2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OCCc3ccccc3)c(Br)c(F)c2C1
InChIInChI=1S/C20H20BrFO3/c21-19-17(25-9-8-13-4-2-1-3-5-13)12-15-7-6-14(11-18(23)24)10-16(15)20(19)22/h1-5,12,14H,6-11H2,(H,23,24)
InChIKeyVVCGTSVJBVRCQS-UHFFFAOYSA-N
XLogP4.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 175505130) is 2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is O=C(O)CC1CCc2cc(OCCc3ccccc3)c(Br)c(F)c2C1.
What is the InChIKey of 2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is VVCGTSVJBVRCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFO3/c21-19-17(25-9-8-13-4-2-1-3-5-13)12-15-7-6-14(11-18(23)24)10-16(15)20(19)22/h1-5,12,14H,6-11H2,(H,23,24).
What are the key properties of 2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 407.28 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-8-fluoro-6-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 175505130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).