(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid

C17H17N3O6 — CID 126019714

IUPAC(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C17H17N3O6/c1-11(17(21)22)26-15-8-3-12(9-16(15)25-2)10-18-19-13-4-6-14(7-5-13)20(23)24/h3-11,19H,1-2H3,(H,21,22)/b18-10-/t11-/m1/s1
InChIKeySVIJQOCVMPPSMG-IPHDDYSGSA-N
MW359.34 g/mol
LogP2.90
Rot. Bonds8

About (2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid

(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid (PubChem CID 126019714) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is (2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid
PubChem CID126019714
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C17H17N3O6/c1-11(17(21)22)26-15-8-3-12(9-16(15)25-2)10-18-19-13-4-6-14(7-5-13)20(23)24/h3-11,19H,1-2H3,(H,21,22)/b18-10-/t11-/m1/s1
InChIKeySVIJQOCVMPPSMG-IPHDDYSGSA-N
XLogP2.90
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939
2-[2-methoxy-4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 110842113
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506441
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 4595185
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]aniline
CID 169383316
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
(2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126023268
2-chloro-6-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135589325
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
2-[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3129184
N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
CID 6264604

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid (CID 126019714) is (2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid is COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The InChIKey is SVIJQOCVMPPSMG-IPHDDYSGSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-11(17(21)22)26-15-8-3-12(9-16(15)25-2)10-18-19-13-4-6-14(7-5-13)20(23)24/h3-11,19H,1-2H3,(H,21,22)/b18-10-/t11-/m1/s1.
What are the key properties of (2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid has a molecular weight of 359.34 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126019714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).