(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid

C20H16Br2N2O6 — CID 126017287

IUPAC(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H16Br2N2O6/c1-10(20(26)27)29-15-4-3-11(5-16(15)28-2)9-23-24-19(25)17-7-12-6-13(21)8-14(22)18(12)30-17/h3-10H,1-2H3,(H,24,25)(H,26,27)/b23-9-/t10-/m0/s1
InChIKeyDCHHLCQCJJDRJQ-JIVRBGOCSA-N
MW540.16 g/mol
LogP4.58
Rot. Bonds7

About (2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126017287) has the molecular formula C20H16Br2N2O6 and a molecular weight of 540.16 g/mol. Its IUPAC name is (2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126017287
Molecular FormulaC20H16Br2N2O6
Molecular Weight540.16 g/mol
Exact Mass537.94
IUPAC Name(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H16Br2N2O6/c1-10(20(26)27)29-15-4-3-11(5-16(15)28-2)9-23-24-19(25)17-7-12-6-13(21)8-14(22)18(12)30-17/h3-10H,1-2H3,(H,24,25)(H,26,27)/b23-9-/t10-/m0/s1
InChIKeyDCHHLCQCJJDRJQ-JIVRBGOCSA-N
XLogP4.58
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.16
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126381031
5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375567
5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376321
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376244
5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376372
5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375614
7-methoxy-N-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3842687
5,7-dibromo-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375973
5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21169957
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
CID 21376390
ethyl 2-[2-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 21375925

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 126017287) is (2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is DCHHLCQCJJDRJQ-JIVRBGOCSA-N. The full InChI is InChI=1S/C20H16Br2N2O6/c1-10(20(26)27)29-15-4-3-11(5-16(15)28-2)9-23-24-19(25)17-7-12-6-13(21)8-14(22)18(12)30-17/h3-10H,1-2H3,(H,24,25)(H,26,27)/b23-9-/t10-/m0/s1.
What are the key properties of (2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 540.16 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126017287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).