2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide

C18H18ClN3O6 — CID 8960583

IUPAC2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H18ClN3O6/c1-3-27-13-5-7-14(8-6-13)28-11(2)17(23)20-21-18(24)15-9-4-12(22(25)26)10-16(15)19/h4-11H,3H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyPXFWEVNMUJPHPZ-NSHDSACASA-N
MW407.81 g/mol
LogP2.88
Rot. Bonds7

About 2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide

2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide (PubChem CID 8960583) has the molecular formula C18H18ClN3O6 and a molecular weight of 407.81 g/mol. Its IUPAC name is 2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide
PubChem CID8960583
Molecular FormulaC18H18ClN3O6
Molecular Weight407.81 g/mol
Exact Mass407.09
IUPAC Name2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H18ClN3O6/c1-3-27-13-5-7-14(8-6-13)28-11(2)17(23)20-21-18(24)15-9-4-12(22(25)26)10-16(15)19/h4-11H,3H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyPXFWEVNMUJPHPZ-NSHDSACASA-N
XLogP2.88
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-nitrobenzohydrazide
CID 9091707
5-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-2-fluorobenzohydrazide
CID 9088683
1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea
CID 8679781
2-(4-ethoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53267146
N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methoxy-5-nitrobenzohydrazide
CID 9160118
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-2,4,5-trimethoxybenzohydrazide
CID 9343633
2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide
CID 8873797
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 9240937
3,4-diethoxy-N'-[2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 43003826
N'-[2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 4951406
N'-[(2R)-2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 8864494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide?
The IUPAC name of 2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide (CID 8960583) is 2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide.
What is the SMILES notation for 2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide?
The canonical SMILES for 2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide is CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide?
The InChIKey is PXFWEVNMUJPHPZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClN3O6/c1-3-27-13-5-7-14(8-6-13)28-11(2)17(23)20-21-18(24)15-9-4-12(22(25)26)10-16(15)19/h4-11H,3H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1.
What are the key properties of 2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide?
2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide has a molecular weight of 407.81 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 8960583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).