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

C20H19Br2ClN2O4 — CID 69246538

IUPAC2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(Br)c(OCc2cccc(NCC3CC3)c2Cl)c(Br)c1
InChIInChI=1S/C20H19Br2ClN2O4/c21-14-6-13(20(28)25-9-17(26)27)7-15(22)19(14)29-10-12-2-1-3-16(18(12)23)24-8-11-4-5-11/h1-3,6-7,11,24H,4-5,8-10H2,(H,25,28)(H,26,27)
InChIKeyAHFGYQNJPMUYMT-UHFFFAOYSA-N
MW546.64 g/mol
LogP5.08
Rot. Bonds9

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

2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid (PubChem CID 69246538) has the molecular formula C20H19Br2ClN2O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid
PubChem CID69246538
Molecular FormulaC20H19Br2ClN2O4
Molecular Weight546.64 g/mol
Exact Mass543.94
IUPAC Name2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(Br)c(OCc2cccc(NCC3CC3)c2Cl)c(Br)c1
InChIInChI=1S/C20H19Br2ClN2O4/c21-14-6-13(20(28)25-9-17(26)27)7-15(22)19(14)29-10-12-2-1-3-16(18(12)23)24-8-11-4-5-11/h1-3,6-7,11,24H,4-5,8-10H2,(H,25,28)(H,26,27)
InChIKeyAHFGYQNJPMUYMT-UHFFFAOYSA-N
XLogP5.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid (CID 69246538) is 2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cc(Br)c(OCc2cccc(NCC3CC3)c2Cl)c(Br)c1.
What is the InChIKey of 2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
The InChIKey is AHFGYQNJPMUYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2ClN2O4/c21-14-6-13(20(28)25-9-17(26)27)7-15(22)19(14)29-10-12-2-1-3-16(18(12)23)24-8-11-4-5-11/h1-3,6-7,11,24H,4-5,8-10H2,(H,25,28)(H,26,27).
What are the key properties of 2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid has a molecular weight of 546.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid is sourced from PubChem (CID 69246538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).