(E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide

C26H25Cl2NO2 — CID 2343566

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C26H25Cl2NO2/c1-4-26(2,3)19-7-12-22(13-8-19)31-23-14-10-21(11-15-23)29-25(30)16-6-18-5-9-20(27)17-24(18)28/h5-17H,4H2,1-3H3,(H,29,30)/b16-6+
InChIKeyHSKXMRKLIWNQKQ-OMCISZLKSA-N
MW454.40 g/mol
LogP8.13
Rot. Bonds7

About (E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide (PubChem CID 2343566) has the molecular formula C26H25Cl2NO2 and a molecular weight of 454.40 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide
PubChem CID2343566
Molecular FormulaC26H25Cl2NO2
Molecular Weight454.40 g/mol
Exact Mass453.13
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C26H25Cl2NO2/c1-4-26(2,3)19-7-12-22(13-8-19)31-23-14-10-21(11-15-23)29-25(30)16-6-18-5-9-20(27)17-24(18)28/h5-17H,4H2,1-3H3,(H,29,30)/b16-6+
InChIKeyHSKXMRKLIWNQKQ-OMCISZLKSA-N
XLogP8.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 6053257
4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 45426606
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
CID 6184980
N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 1348173
(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 6242476
3-(2,4-dichlorophenyl)-N-pyridin-1-ium-4-ylprop-2-enamide
CID 4745023
[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]urea
CID 129255825
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324
3-(2,4-dichlorophenyl)-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 5139454
3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 868727
(E)-3-(2,4-dichlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 6115822
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide (CID 2343566) is (E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide is CCC(C)(C)c1ccc(Oc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide?
The InChIKey is HSKXMRKLIWNQKQ-OMCISZLKSA-N. The full InChI is InChI=1S/C26H25Cl2NO2/c1-4-26(2,3)19-7-12-22(13-8-19)31-23-14-10-21(11-15-23)29-25(30)16-6-18-5-9-20(27)17-24(18)28/h5-17H,4H2,1-3H3,(H,29,30)/b16-6+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide has a molecular weight of 454.40 g/mol, XLogP of 8.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 2343566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).