(2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate

C18H16N3O7- — CID 7323578

IUPAC(2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate
SMILESCOc1cccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1O[C@@H](C)C(=O)[O-]
InChIInChI=1S/C18H17N3O7/c1-11(18(23)24)28-16-13(6-4-8-15(16)27-2)10-19-20-17(22)12-5-3-7-14(9-12)21(25)26/h3-11H,1-2H3,(H,20,22)(H,23,24)/p-1/b19-10-/t11-/m0/s1
InChIKeyLVWYACZPSPXROV-ORPVNXHJSA-M
MW386.34 g/mol
LogP0.88
Rot. Bonds8

About (2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate

(2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate (PubChem CID 7323578) has the molecular formula C18H16N3O7- and a molecular weight of 386.34 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate
PubChem CID7323578
Molecular FormulaC18H16N3O7-
Molecular Weight386.34 g/mol
Exact Mass386.10
IUPAC Name(2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate
SMILESCOc1cccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1O[C@@H](C)C(=O)[O-]
InChIInChI=1S/C18H17N3O7/c1-11(18(23)24)28-16-13(6-4-8-15(16)27-2)10-19-20-17(22)12-5-3-7-14(9-12)21(25)26/h3-11H,1-2H3,(H,20,22)(H,23,24)/p-1/b19-10-/t11-/m0/s1
InChIKeyLVWYACZPSPXROV-ORPVNXHJSA-M
XLogP0.88
TPSA143.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
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

N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
(2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249456
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126054390
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506616
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249537
3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate?
The IUPAC name of (2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate (CID 7323578) is (2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate.
What is the SMILES notation for (2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate?
The canonical SMILES for (2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate is COc1cccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1O[C@@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate?
The InChIKey is LVWYACZPSPXROV-ORPVNXHJSA-M. The full InChI is InChI=1S/C18H17N3O7/c1-11(18(23)24)28-16-13(6-4-8-15(16)27-2)10-19-20-17(22)12-5-3-7-14(9-12)21(25)26/h3-11H,1-2H3,(H,20,22)(H,23,24)/p-1/b19-10-/t11-/m0/s1.
What are the key properties of (2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate?
(2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate has a molecular weight of 386.34 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate is sourced from PubChem (CID 7323578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).