3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide

C19H16ClN3O4 — CID 4806020

IUPAC3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide
SMILESCOc1cc(C=CC(=O)NNC(=O)c2cccc(Cl)c2)ccc1OCC#N
InChIInChI=1S/C19H16ClN3O4/c1-26-17-11-13(5-7-16(17)27-10-9-21)6-8-18(24)22-23-19(25)14-3-2-4-15(20)12-14/h2-8,11-12H,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyHSQIUNPKJPWFEJ-UHFFFAOYSA-N
MW385.81 g/mol
LogP2.73
Rot. Bonds6

About 3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide

3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide (PubChem CID 4806020) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is 3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide
PubChem CID4806020
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide
SMILESCOc1cc(C=CC(=O)NNC(=O)c2cccc(Cl)c2)ccc1OCC#N
InChIInChI=1S/C19H16ClN3O4/c1-26-17-11-13(5-7-16(17)27-10-9-21)6-8-18(24)22-23-19(25)14-3-2-4-15(20)12-14/h2-8,11-12H,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyHSQIUNPKJPWFEJ-UHFFFAOYSA-N
XLogP2.73
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]pyridine-2-carbohydrazide
CID 9332990
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503690
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 55480637
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9217710
N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78768351
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2668646
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479813
3-chloro-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]benzohydrazide
CID 9475643

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide (CID 4806020) is 3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide is COc1cc(C=CC(=O)NNC(=O)c2cccc(Cl)c2)ccc1OCC#N.
What is the InChIKey of 3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide?
The InChIKey is HSQIUNPKJPWFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-26-17-11-13(5-7-16(17)27-10-9-21)6-8-18(24)22-23-19(25)14-3-2-4-15(20)12-14/h2-8,11-12H,10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide?
3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide has a molecular weight of 385.81 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 4806020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).