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

C21H21Br2FN2O4 — CID 69246838

IUPAC2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid
SMILESCc1cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c(F)c(NCC2CC2)c1
InChIInChI=1S/C21H21Br2FN2O4/c1-11-4-14(19(24)17(5-11)25-8-12-2-3-12)10-30-20-15(22)6-13(7-16(20)23)21(29)26-9-18(27)28/h4-7,12,25H,2-3,8-10H2,1H3,(H,26,29)(H,27,28)
InChIKeyKWEOAYQAFVJPBS-UHFFFAOYSA-N
MW544.22 g/mol
LogP4.87
Rot. Bonds9

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

2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid (PubChem CID 69246838) has the molecular formula C21H21Br2FN2O4 and a molecular weight of 544.22 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid
PubChem CID69246838
Molecular FormulaC21H21Br2FN2O4
Molecular Weight544.22 g/mol
Exact Mass541.99
IUPAC Name2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid
SMILESCc1cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c(F)c(NCC2CC2)c1
InChIInChI=1S/C21H21Br2FN2O4/c1-11-4-14(19(24)17(5-11)25-8-12-2-3-12)10-30-20-15(22)6-13(7-16(20)23)21(29)26-9-18(27)28/h4-7,12,25H,2-3,8-10H2,1H3,(H,26,29)(H,27,28)
InChIKeyKWEOAYQAFVJPBS-UHFFFAOYSA-N
XLogP4.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.22
LogP ≤ 54.87
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-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid (CID 69246838) is 2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid is Cc1cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c(F)c(NCC2CC2)c1.
What is the InChIKey of 2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid?
The InChIKey is KWEOAYQAFVJPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2FN2O4/c1-11-4-14(19(24)17(5-11)25-8-12-2-3-12)10-30-20-15(22)6-13(7-16(20)23)21(29)26-9-18(27)28/h4-7,12,25H,2-3,8-10H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid?
2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid has a molecular weight of 544.22 g/mol, XLogP of 4.87, 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-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid is sourced from PubChem (CID 69246838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).