N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide

C21H17ClN2O4 — CID 9219849

IUPACN'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
SMILESO=C(/C=C/c1cccc(Cl)c1)NNC(=O)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C21H17ClN2O4/c22-16-6-4-5-15(13-16)9-12-20(25)23-24-21(26)19-11-10-18(28-19)14-27-17-7-2-1-3-8-17/h1-13H,14H2,(H,23,25)(H,24,26)/b12-9+
InChIKeyYFSWDFFLDRRBAF-FMIVXFBMSA-N
MW396.83 g/mol
LogP3.99
Rot. Bonds6

About N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide

N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide (PubChem CID 9219849) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
PubChem CID9219849
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC NameN'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
SMILESO=C(/C=C/c1cccc(Cl)c1)NNC(=O)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C21H17ClN2O4/c22-16-6-4-5-15(13-16)9-12-20(25)23-24-21(26)19-11-10-18(28-19)14-27-17-7-2-1-3-8-17/h1-13H,14H2,(H,23,25)(H,24,26)/b12-9+
InChIKeyYFSWDFFLDRRBAF-FMIVXFBMSA-N
XLogP3.99
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxy-4-propoxyphenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 26717739
1-[2-(3-chlorophenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea
CID 41217679
N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 9187429
N'-[2-(4-chlorophenyl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 9219836
3-chloro-N'-[(Z)-3-phenylprop-2-enoyl]benzohydrazide
CID 2166903
(E)-3-(3-chlorophenyl)-N'-[2-(4-fluorophenoxy)acetyl]prop-2-enehydrazide
CID 8880097
5-[(3-chlorophenoxy)methyl]-N-(2-chlorophenyl)furan-2-carboxamide
CID 35526540
N'-(4-phenoxybutanoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31837131
N'-(2,4-dichloro-5-fluorobenzoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 46656994
N-methyl-5-(phenoxymethyl)furan-2-carboxamide
CID 7678218
N'-[2-(4-hydroxyphenyl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 78822023
N'-(2-methoxyacetyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31466053

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
The IUPAC name of N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide (CID 9219849) is N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide is O=C(/C=C/c1cccc(Cl)c1)NNC(=O)c1ccc(COc2ccccc2)o1.
What is the InChIKey of N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
The InChIKey is YFSWDFFLDRRBAF-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c22-16-6-4-5-15(13-16)9-12-20(25)23-24-21(26)19-11-10-18(28-19)14-27-17-7-2-1-3-8-17/h1-13H,14H2,(H,23,25)(H,24,26)/b12-9+.
What are the key properties of N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide has a molecular weight of 396.83 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5-(phenoxymethyl)furan-2-carbohydrazide is sourced from PubChem (CID 9219849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).