N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide

C19H18ClFN2O5 — CID 9273647

IUPACN'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)/C=C/c2c(F)cccc2Cl)cc(OC)c1OC
InChIInChI=1S/C19H18ClFN2O5/c1-26-15-9-11(10-16(27-2)18(15)28-3)19(25)23-22-17(24)8-7-12-13(20)5-4-6-14(12)21/h4-10H,1-3H3,(H,22,24)(H,23,25)/b8-7+
InChIKeyXBHOMUSAWDJQAJ-BQYQJAHWSA-N
MW408.81 g/mol
LogP2.98
Rot. Bonds6

About N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide

N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide (PubChem CID 9273647) has the molecular formula C19H18ClFN2O5 and a molecular weight of 408.81 g/mol. Its IUPAC name is N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
PubChem CID9273647
Molecular FormulaC19H18ClFN2O5
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC NameN'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)/C=C/c2c(F)cccc2Cl)cc(OC)c1OC
InChIInChI=1S/C19H18ClFN2O5/c1-26-15-9-11(10-16(27-2)18(15)28-3)19(25)23-22-17(24)8-7-12-13(20)5-4-6-14(12)21/h4-10H,1-3H3,(H,22,24)(H,23,25)/b8-7+
InChIKeyXBHOMUSAWDJQAJ-BQYQJAHWSA-N
XLogP2.98
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 52.98
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

(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27666802
N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9327654
N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethylbenzohydrazide
CID 9377264
3,4,5-trimethoxy-N'-(3-thiophen-2-ylprop-2-enoyl)benzohydrazide
CID 1416483
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39433513
N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]benzohydrazide
CID 9414855
N'-(4-chloro-2-fluorobenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 9084627
N'-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 4789480
N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9492707
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
4-methoxy-N'-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 7948325
N'-[2-(2-fluorophenyl)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 2117359

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide?
The IUPAC name of N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide (CID 9273647) is N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide?
The canonical SMILES for N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide is COc1cc(C(=O)NNC(=O)/C=C/c2c(F)cccc2Cl)cc(OC)c1OC.
What is the InChIKey of N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide?
The InChIKey is XBHOMUSAWDJQAJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18ClFN2O5/c1-26-15-9-11(10-16(27-2)18(15)28-3)19(25)23-22-17(24)8-7-12-13(20)5-4-6-14(12)21/h4-10H,1-3H3,(H,22,24)(H,23,25)/b8-7+.
What are the key properties of N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide?
N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide has a molecular weight of 408.81 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide is sourced from PubChem (CID 9273647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).