(2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid

C20H17N3O8 — CID 126249456

IUPAC(2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c1O[C@H](C)C(=O)O
InChIInChI=1S/C20H17N3O8/c1-11(20(25)26)30-18-12(4-3-5-16(18)29-2)10-21-22-19(24)17-9-13-8-14(23(27)28)6-7-15(13)31-17/h3-11H,1-2H3,(H,22,24)(H,25,26)/b21-10-/t11-/m1/s1
InChIKeyZRKDGGNSVLQKNU-VARIZKOUSA-N
MW427.37 g/mol
LogP2.97
Rot. Bonds8

About (2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid

(2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid (PubChem CID 126249456) has the molecular formula C20H17N3O8 and a molecular weight of 427.37 g/mol. Its IUPAC name is (2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid
PubChem CID126249456
Molecular FormulaC20H17N3O8
Molecular Weight427.37 g/mol
Exact Mass427.10
IUPAC Name(2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c1O[C@H](C)C(=O)O
InChIInChI=1S/C20H17N3O8/c1-11(20(25)26)30-18-12(4-3-5-16(18)29-2)10-21-22-19(24)17-9-13-8-14(23(27)28)6-7-15(13)31-17/h3-11H,1-2H3,(H,22,24)(H,25,26)/b21-10-/t11-/m1/s1
InChIKeyZRKDGGNSVLQKNU-VARIZKOUSA-N
XLogP2.97
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate
CID 7323578
N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 3755127
N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 121005396
2-[2-methoxy-6-[[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3294839
3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3695208
(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249537
N-[[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1497044
(2S)-2-[2-methoxy-6-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 126240172
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126054390
(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126239591
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506616
N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6026439

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid (CID 126249456) is (2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid is COc1cccc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The InChIKey is ZRKDGGNSVLQKNU-VARIZKOUSA-N. The full InChI is InChI=1S/C20H17N3O8/c1-11(20(25)26)30-18-12(4-3-5-16(18)29-2)10-21-22-19(24)17-9-13-8-14(23(27)28)6-7-15(13)31-17/h3-11H,1-2H3,(H,22,24)(H,25,26)/b21-10-/t11-/m1/s1.
What are the key properties of (2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
(2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid has a molecular weight of 427.37 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126249456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).