3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide

C26H24N4O4 — CID 3588432

IUPAC3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)C=Cc3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C26H24N4O4/c1-32-22-12-6-19(7-13-22)23-17-27-29-30(23)21-10-8-20(9-11-21)28-26(31)15-5-18-4-14-24(33-2)25(16-18)34-3/h4-17H,1-3H3,(H,28,31)
InChIKeyPNRFSLCNWNBSIH-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.61
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide (PubChem CID 3588432) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
PubChem CID3588432
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)C=Cc3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C26H24N4O4/c1-32-22-12-6-19(7-13-22)23-17-27-29-30(23)21-10-8-20(9-11-21)28-26(31)15-5-18-4-14-24(33-2)25(16-18)34-3/h4-17H,1-3H3,(H,28,31)
InChIKeyPNRFSLCNWNBSIH-UHFFFAOYSA-N
XLogP4.61
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 6139654
(E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6296479
3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 4640056
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
4-fluoro-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]benzamide
CID 4172115
(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601
2-methoxy-5-[3-(4-methoxyphenyl)triazol-4-yl]phenol
CID 102035292
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
(E)-3-(3,4-dimethoxyphenyl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)prop-2-enamide
CID 8800810
3-(3,4-dimethoxyphenyl)-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 991012
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 732460

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide (CID 3588432) is 3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide is COc1ccc(-c2cnnn2-c2ccc(NC(=O)C=Cc3ccc(OC)c(OC)c3)cc2)cc1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
The InChIKey is PNRFSLCNWNBSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-32-22-12-6-19(7-13-22)23-17-27-29-30(23)21-10-8-20(9-11-21)28-26(31)15-5-18-4-14-24(33-2)25(16-18)34-3/h4-17H,1-3H3,(H,28,31).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 456.50 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 3588432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).