(2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid

C32H23Br3N2O9 — CID 177456440

IUPAC(2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid
SMILESO=C1C/C(=N\OCc2ccccc2)C2(C=C(Br)C(=O)C(Oc3c(Br)cc(OC/C(=N/OCc4ccccc4)C(=O)O)cc3Br)=C2)O1
InChIInChI=1S/C32H23Br3N2O9/c33-22-11-21(42-18-25(31(40)41)36-43-16-19-7-3-1-4-8-19)12-23(34)30(22)45-26-15-32(14-24(35)29(26)39)27(13-28(38)46-32)37-44-17-20-9-5-2-6-10-20/h1-12,14-15H,13,16-18H2,(H,40,41)/b36-25-,37-27+
InChIKeyNNRAIKOSOHWOBO-WZOKVNSRSA-N
MW819.25 g/mol
LogP6.63
Rot. Bonds12

About (2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid

(2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid (PubChem CID 177456440) has the molecular formula C32H23Br3N2O9 and a molecular weight of 819.25 g/mol. Its IUPAC name is (2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid.

Molecular Properties

Compound Name(2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid
PubChem CID177456440
Molecular FormulaC32H23Br3N2O9
Molecular Weight819.25 g/mol
Exact Mass815.90
IUPAC Name(2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid
SMILESO=C1C/C(=N\OCc2ccccc2)C2(C=C(Br)C(=O)C(Oc3c(Br)cc(OC/C(=N/OCc4ccccc4)C(=O)O)cc3Br)=C2)O1
InChIInChI=1S/C32H23Br3N2O9/c33-22-11-21(42-18-25(31(40)41)36-43-16-19-7-3-1-4-8-19)12-23(34)30(22)45-26-15-32(14-24(35)29(26)39)27(13-28(38)46-32)37-44-17-20-9-5-2-6-10-20/h1-12,14-15H,13,16-18H2,(H,40,41)/b36-25-,37-27+
InChIKeyNNRAIKOSOHWOBO-WZOKVNSRSA-N
XLogP6.63
TPSA142.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.25
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid?
The IUPAC name of (2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid (CID 177456440) is (2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid.
What is the SMILES notation for (2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid?
The canonical SMILES for (2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid is O=C1C/C(=N\OCc2ccccc2)C2(C=C(Br)C(=O)C(Oc3c(Br)cc(OC/C(=N/OCc4ccccc4)C(=O)O)cc3Br)=C2)O1.
What is the InChIKey of (2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid?
The InChIKey is NNRAIKOSOHWOBO-WZOKVNSRSA-N. The full InChI is InChI=1S/C32H23Br3N2O9/c33-22-11-21(42-18-25(31(40)41)36-43-16-19-7-3-1-4-8-19)12-23(34)30(22)45-26-15-32(14-24(35)29(26)39)27(13-28(38)46-32)37-44-17-20-9-5-2-6-10-20/h1-12,14-15H,13,16-18H2,(H,40,41)/b36-25-,37-27+.
What are the key properties of (2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid?
(2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid has a molecular weight of 819.25 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[3,5-dibromo-4-[[(4E)-7-bromo-2,8-dioxo-4-phenylmethoxyimino-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenoxy]-2-phenylmethoxyiminopropanoic acid is sourced from PubChem (CID 177456440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).