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

C18H16ClFN2O3 — CID 9327654

IUPACN'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H16ClFN2O3/c1-2-25-13-8-6-12(7-9-13)18(24)22-21-17(23)11-10-14-15(19)4-3-5-16(14)20/h3-11H,2H2,1H3,(H,21,23)(H,22,24)/b11-10+
InChIKeyKTVILRSMHMPKFJ-ZHACJKMWSA-N
MW362.79 g/mol
LogP3.35
Rot. Bonds5

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

N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide (PubChem CID 9327654) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
PubChem CID9327654
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC NameN'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H16ClFN2O3/c1-2-25-13-8-6-12(7-9-13)18(24)22-21-17(23)11-10-14-15(19)4-3-5-16(14)20/h3-11H,2H2,1H3,(H,21,23)(H,22,24)/b11-10+
InChIKeyKTVILRSMHMPKFJ-ZHACJKMWSA-N
XLogP3.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,6-dichlorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9492707
N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethylbenzohydrazide
CID 9377264
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 6282671
N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
CID 9273647
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 26774589
N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]benzohydrazide
CID 9414855
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide
CID 9402292
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480415
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094
N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480421
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447655

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide?
The IUPAC name of N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide (CID 9327654) is N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide?
The canonical SMILES for N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide is CCOc1ccc(C(=O)NNC(=O)/C=C/c2c(F)cccc2Cl)cc1.
What is the InChIKey of N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide?
The InChIKey is KTVILRSMHMPKFJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c1-2-25-13-8-6-12(7-9-13)18(24)22-21-17(23)11-10-14-15(19)4-3-5-16(14)20/h3-11H,2H2,1H3,(H,21,23)(H,22,24)/b11-10+.
What are the key properties of N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide?
N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide has a molecular weight of 362.79 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide is sourced from PubChem (CID 9327654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).