4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide

C18H18Cl2N2O3S — CID 9404560

IUPAC4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide
SMILESCc1ccc(/C=C/C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C18H18Cl2N2O3S/c1-12-4-6-14(26-12)7-9-18(24)22-21-17(23)3-2-10-25-16-8-5-13(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,21,23)(H,22,24)/b9-7+
InChIKeyPJLDXYZZAFOEAP-VQHVLOKHSA-N
MW413.33 g/mol
LogP4.38
Rot. Bonds7

About 4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide

4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide (PubChem CID 9404560) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide
PubChem CID9404560
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide
SMILESCc1ccc(/C=C/C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C18H18Cl2N2O3S/c1-12-4-6-14(26-12)7-9-18(24)22-21-17(23)3-2-10-25-16-8-5-13(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,21,23)(H,22,24)/b9-7+
InChIKeyPJLDXYZZAFOEAP-VQHVLOKHSA-N
XLogP4.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208272
3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
CID 4509819
(E)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122835
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
1-N',9-N'-bis[2-(2,4-dichlorophenoxy)acetyl]nonanedihydrazide
CID 4513160
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 5229244
1-N',5-N'-bis[2-(2,4-dichlorophenoxy)acetyl]pentanedihydrazide
CID 3363801
N'-[4-(2,4-dichlorophenoxy)butanoyl]phenothiazine-10-carbohydrazide
CID 4928309
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938
4-(4-acetyl-2-methoxyphenoxy)-N'-[4-(2,4-dichlorophenoxy)butanoyl]butanehydrazide
CID 55741701
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide (CID 9404560) is 4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide is Cc1ccc(/C=C/C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide?
The InChIKey is PJLDXYZZAFOEAP-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-12-4-6-14(26-12)7-9-18(24)22-21-17(23)3-2-10-25-16-8-5-13(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,21,23)(H,22,24)/b9-7+.
What are the key properties of 4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide?
4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide has a molecular weight of 413.33 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide is sourced from PubChem (CID 9404560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).