2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid

C19H18Br2FNO3 — CID 87883313

IUPAC2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(OCc2cc(F)cc(NCC3CC3)c2)c(Br)c1
InChIInChI=1S/C19H18Br2FNO3/c20-16-5-12(7-18(24)25)6-17(21)19(16)26-10-13-3-14(22)8-15(4-13)23-9-11-1-2-11/h3-6,8,11,23H,1-2,7,9-10H2,(H,24,25)
InChIKeyJPBSJQANRBRCOJ-UHFFFAOYSA-N
MW487.16 g/mol
LogP5.38
Rot. Bonds8

About 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid (PubChem CID 87883313) has the molecular formula C19H18Br2FNO3 and a molecular weight of 487.16 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid
PubChem CID87883313
Molecular FormulaC19H18Br2FNO3
Molecular Weight487.16 g/mol
Exact Mass484.96
IUPAC Name2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(OCc2cc(F)cc(NCC3CC3)c2)c(Br)c1
InChIInChI=1S/C19H18Br2FNO3/c20-16-5-12(7-18(24)25)6-17(21)19(16)26-10-13-3-14(22)8-15(4-13)23-9-11-1-2-11/h3-6,8,11,23H,1-2,7,9-10H2,(H,24,25)
InChIKeyJPBSJQANRBRCOJ-UHFFFAOYSA-N
XLogP5.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.16
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid (CID 87883313) is 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(OCc2cc(F)cc(NCC3CC3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid?
The InChIKey is JPBSJQANRBRCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2FNO3/c20-16-5-12(7-18(24)25)6-17(21)19(16)26-10-13-3-14(22)8-15(4-13)23-9-11-1-2-11/h3-6,8,11,23H,1-2,7,9-10H2,(H,24,25).
What are the key properties of 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid has a molecular weight of 487.16 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 87883313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).