(2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide

C21H23ClN2O4 — CID 9343247

IUPAC(2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)/C=C/c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-4-27-17-8-10-18(11-9-17)28-15(3)21(26)24-23-20(25)12-7-16-6-5-14(2)19(22)13-16/h5-13,15H,4H2,1-3H3,(H,23,25)(H,24,26)/b12-7+/t15-/m0/s1
InChIKeySKRQGNIZTGHXRA-BLMSOEDDSA-N
MW402.88 g/mol
LogP3.68
Rot. Bonds7

About (2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide

(2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide (PubChem CID 9343247) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide.

Molecular Properties

Compound Name(2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
PubChem CID9343247
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name(2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)/C=C/c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-4-27-17-8-10-18(11-9-17)28-15(3)21(26)24-23-20(25)12-7-16-6-5-14(2)19(22)13-16/h5-13,15H,4H2,1-3H3,(H,23,25)(H,24,26)/b12-7+/t15-/m0/s1
InChIKeySKRQGNIZTGHXRA-BLMSOEDDSA-N
XLogP3.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.68
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

(2S)-2-(4-ethoxyphenoxy)-N'-[(E)-3-(4-methylphenyl)prop-2-enoyl]propanehydrazide
CID 9343640
N'-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55344133
(2S)-2-(4-ethoxyphenoxy)-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]propanehydrazide
CID 8960600
N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55343881
(2S)-2-(4-ethoxyphenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]propanehydrazide
CID 9428471
N'-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55343921
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 24638289
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
N'-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55463768
(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(3-methylphenyl)prop-2-enoyl]propanehydrazide
CID 9367296
N'-[2-(4-ethoxyphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 42908805
2-(2,3-dimethylphenoxy)-N'-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]propanehydrazide
CID 43011951

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide?
The IUPAC name of (2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide (CID 9343247) is (2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide.
What is the SMILES notation for (2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide?
The canonical SMILES for (2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide is CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)/C=C/c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of (2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide?
The InChIKey is SKRQGNIZTGHXRA-BLMSOEDDSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-4-27-17-8-10-18(11-9-17)28-15(3)21(26)24-23-20(25)12-7-16-6-5-14(2)19(22)13-16/h5-13,15H,4H2,1-3H3,(H,23,25)(H,24,26)/b12-7+/t15-/m0/s1.
What are the key properties of (2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide?
(2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide has a molecular weight of 402.88 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide is sourced from PubChem (CID 9343247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).