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

C20H18ClN3O5 — CID 9471671

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NNC(=O)COc2ccc(C#N)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H18ClN3O5/c1-27-17-10-14(9-16(21)20(17)28-2)5-8-18(25)23-24-19(26)12-29-15-6-3-13(11-22)4-7-15/h3-10H,12H2,1-2H3,(H,23,25)(H,24,26)/b8-5+
InChIKeyUMTNYYYOMBVFOT-VMPITWQZSA-N
MW415.83 g/mol
LogP2.47
Rot. Bonds7

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

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide (PubChem CID 9471671) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide
PubChem CID9471671
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NNC(=O)COc2ccc(C#N)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H18ClN3O5/c1-27-17-10-14(9-16(21)20(17)28-2)5-8-18(25)23-24-19(26)12-29-15-6-3-13(11-22)4-7-15/h3-10H,12H2,1-2H3,(H,23,25)(H,24,26)/b8-5+
InChIKeyUMTNYYYOMBVFOT-VMPITWQZSA-N
XLogP2.47
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480415
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide
CID 55595175
(E)-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 7943419
(E)-3-(2-chlorophenyl)-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]prop-2-enehydrazide
CID 24636166
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide
CID 9078015
N'-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55344133
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 30862457
(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide
CID 9471674
N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide
CID 4612064
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590061
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(3-cyanophenyl)prop-2-enamide
CID 26727852
(E)-N-hydroxy-3-[4-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethoxy]phenyl]prop-2-enamide
CID 24988428

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide (CID 9471671) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide is COc1cc(/C=C/C(=O)NNC(=O)COc2ccc(C#N)cc2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide?
The InChIKey is UMTNYYYOMBVFOT-VMPITWQZSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c1-27-17-10-14(9-16(21)20(17)28-2)5-8-18(25)23-24-19(26)12-29-15-6-3-13(11-22)4-7-15/h3-10H,12H2,1-2H3,(H,23,25)(H,24,26)/b8-5+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide has a molecular weight of 415.83 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 9471671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).