N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide

C21H23ClN2O5 — CID 9480415

IUPACN'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)/C=C/c2cc(Cl)c(OCC)c(OC)c2)cc1
InChIInChI=1S/C21H23ClN2O5/c1-4-28-16-9-7-15(8-10-16)21(26)24-23-19(25)11-6-14-12-17(22)20(29-5-2)18(13-14)27-3/h6-13H,4-5H2,1-3H3,(H,23,25)(H,24,26)/b11-6+
InChIKeyLAXBGDIEOUHJPM-IZZDOVSWSA-N
MW418.88 g/mol
LogP3.62
Rot. Bonds8

About N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide

N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide (PubChem CID 9480415) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
PubChem CID9480415
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC NameN'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)/C=C/c2cc(Cl)c(OCC)c(OC)c2)cc1
InChIInChI=1S/C21H23ClN2O5/c1-4-28-16-9-7-15(8-10-16)21(26)24-23-19(25)11-6-14-12-17(22)20(29-5-2)18(13-14)27-3/h6-13H,4-5H2,1-3H3,(H,23,25)(H,24,26)/b11-6+
InChIKeyLAXBGDIEOUHJPM-IZZDOVSWSA-N
XLogP3.62
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.62
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-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220756
4-methoxy-N'-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 7948325
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
N'-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55344133
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
N-[2-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoylamino]ethyl]-4-methoxybenzamide
CID 55878943
N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9492707
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide
CID 9471671
N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
CID 55610614

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide?
The IUPAC name of N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide (CID 9480415) is N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide?
The canonical SMILES for N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide is CCOc1ccc(C(=O)NNC(=O)/C=C/c2cc(Cl)c(OCC)c(OC)c2)cc1.
What is the InChIKey of N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide?
The InChIKey is LAXBGDIEOUHJPM-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-4-28-16-9-7-15(8-10-16)21(26)24-23-19(25)11-6-14-12-17(22)20(29-5-2)18(13-14)27-3/h6-13H,4-5H2,1-3H3,(H,23,25)(H,24,26)/b11-6+.
What are the key properties of N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide?
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide has a molecular weight of 418.88 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide is sourced from PubChem (CID 9480415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).