(E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide

C19H18ClN3O5 — CID 17187002

IUPAC(E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
SMILESCc1cc(OCC(=O)NNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(C)c1Cl
InChIInChI=1S/C19H18ClN3O5/c1-12-9-16(10-13(2)19(12)20)28-11-18(25)22-21-17(24)8-5-14-3-6-15(7-4-14)23(26)27/h3-10H,11H2,1-2H3,(H,21,24)(H,22,25)/b8-5+
InChIKeyCJAKARHHXCBERP-VMPITWQZSA-N
MW403.82 g/mol
LogP3.10
Rot. Bonds6

About (E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide

(E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide (PubChem CID 17187002) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is (E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
PubChem CID17187002
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name(E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
SMILESCc1cc(OCC(=O)NNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(C)c1Cl
InChIInChI=1S/C19H18ClN3O5/c1-12-9-16(10-13(2)19(12)20)28-11-18(25)22-21-17(24)8-5-14-3-6-15(7-4-14)23(26)27/h3-10H,11H2,1-2H3,(H,21,24)(H,22,25)/b8-5+
InChIKeyCJAKARHHXCBERP-VMPITWQZSA-N
XLogP3.10
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

(E)-3-(4-chlorophenyl)-N'-[2-(4-nitrophenoxy)acetyl]prop-2-enehydrazide
CID 17195593
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6123647
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6123646
(E)-3-(4-nitrophenyl)-N'-[2-(2-phenylphenoxy)acetyl]prop-2-enehydrazide
CID 6182233
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 918188
(E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
CID 6123131
(E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
CID 17187004
3-(4-chlorophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 78573422
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-(2-nitrophenoxy)acetohydrazide
CID 4931158
(E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187354
(E)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6120896
(E)-N'-[2-(4-bromo-3-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6121079

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide (CID 17187002) is (E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide is Cc1cc(OCC(=O)NNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(C)c1Cl.
What is the InChIKey of (E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide?
The InChIKey is CJAKARHHXCBERP-VMPITWQZSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c1-12-9-16(10-13(2)19(12)20)28-11-18(25)22-21-17(24)8-5-14-3-6-15(7-4-14)23(26)27/h3-10H,11H2,1-2H3,(H,21,24)(H,22,25)/b8-5+.
What are the key properties of (E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide?
(E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide has a molecular weight of 403.82 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide is sourced from PubChem (CID 17187002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).