2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid

C26H26Br2N2O4 — CID 52919322

IUPAC2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid
SMILESCC(C)c1c(/C=C/c2ccncc2)cc(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1CCNO
InChIInChI=1S/C26H26Br2N2O4/c1-16(2)25-19(4-3-17-5-8-29-9-6-17)14-21(15-20(25)7-10-30-33)34-26-22(27)11-18(12-23(26)28)13-24(31)32/h3-6,8-9,11-12,14-16,30,33H,7,10,13H2,1-2H3,(H,31,32)/b4-3+
InChIKeyNNGAAUFUGPFWEL-ONEGZZNKSA-N
MW590.31 g/mol
LogP6.84
Rot. Bonds10

About 2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid (PubChem CID 52919322) has the molecular formula C26H26Br2N2O4 and a molecular weight of 590.31 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid
PubChem CID52919322
Molecular FormulaC26H26Br2N2O4
Molecular Weight590.31 g/mol
Exact Mass588.03
IUPAC Name2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid
SMILESCC(C)c1c(/C=C/c2ccncc2)cc(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1CCNO
InChIInChI=1S/C26H26Br2N2O4/c1-16(2)25-19(4-3-17-5-8-29-9-6-17)14-21(15-20(25)7-10-30-33)34-26-22(27)11-18(12-23(26)28)13-24(31)32/h3-6,8-9,11-12,14-16,30,33H,7,10,13H2,1-2H3,(H,31,32)/b4-3+
InChIKeyNNGAAUFUGPFWEL-ONEGZZNKSA-N
XLogP6.84
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.31
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid (CID 52919322) is 2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid is CC(C)c1c(/C=C/c2ccncc2)cc(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1CCNO.
What is the InChIKey of 2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid?
The InChIKey is NNGAAUFUGPFWEL-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H26Br2N2O4/c1-16(2)25-19(4-3-17-5-8-29-9-6-17)14-21(15-20(25)7-10-30-33)34-26-22(27)11-18(12-23(26)28)13-24(31)32/h3-6,8-9,11-12,14-16,30,33H,7,10,13H2,1-2H3,(H,31,32)/b4-3+.
What are the key properties of 2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid has a molecular weight of 590.31 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 52919322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).