(E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide

C21H23NO5 — CID 71654503

IUPAC(E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide
SMILESCOc1cc(NC(=O)/C=C/C(=O)c2cc(C)c(OC)c(C)c2)cc(OC)c1
InChIInChI=1S/C21H23NO5/c1-13-8-15(9-14(2)21(13)27-5)19(23)6-7-20(24)22-16-10-17(25-3)12-18(11-16)26-4/h6-12H,1-5H3,(H,22,24)/b7-6+
InChIKeyJBWYKJKIDDCPLH-VOTSOKGWSA-N
MW369.42 g/mol
LogP3.71
Rot. Bonds7

About (E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide

(E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide (PubChem CID 71654503) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide
PubChem CID71654503
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide
SMILESCOc1cc(NC(=O)/C=C/C(=O)c2cc(C)c(OC)c(C)c2)cc(OC)c1
InChIInChI=1S/C21H23NO5/c1-13-8-15(9-14(2)21(13)27-5)19(23)6-7-20(24)22-16-10-17(25-3)12-18(11-16)26-4/h6-12H,1-5H3,(H,22,24)/b7-6+
InChIKeyJBWYKJKIDDCPLH-VOTSOKGWSA-N
XLogP3.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide (CID 71654503) is (E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide is COc1cc(NC(=O)/C=C/C(=O)c2cc(C)c(OC)c(C)c2)cc(OC)c1.
What is the InChIKey of (E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide?
The InChIKey is JBWYKJKIDDCPLH-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13-8-15(9-14(2)21(13)27-5)19(23)6-7-20(24)22-16-10-17(25-3)12-18(11-16)26-4/h6-12H,1-5H3,(H,22,24)/b7-6+.
What are the key properties of (E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide?
(E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide has a molecular weight of 369.42 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,5-dimethoxyphenyl)-4-(4-methoxy-3,5-dimethylphenyl)-4-oxobut-2-enamide is sourced from PubChem (CID 71654503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).