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

C27H26N4O5 — CID 6139654

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccc(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C27H26N4O5/c1-33-23-12-5-18(15-25(23)35-3)6-14-27(32)29-20-8-10-21(11-9-20)31-22(17-28-30-31)19-7-13-24(34-2)26(16-19)36-4/h5-17H,1-4H3,(H,29,32)/b14-6+
InChIKeyFBLBMLBDXCOZRM-MKMNVTDBSA-N
MW486.53 g/mol
LogP4.62
Rot. Bonds9

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

(E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide (PubChem CID 6139654) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
PubChem CID6139654
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccc(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C27H26N4O5/c1-33-23-12-5-18(15-25(23)35-3)6-14-27(32)29-20-8-10-21(11-9-20)31-22(17-28-30-31)19-7-13-24(34-2)26(16-19)36-4/h5-17H,1-4H3,(H,29,32)/b14-6+
InChIKeyFBLBMLBDXCOZRM-MKMNVTDBSA-N
XLogP4.62
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 3588432
(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
(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
3-(3,4-dimethoxyphenyl)-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 991012
(E)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
(E)-3-(3,4-dimethoxyphenyl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)prop-2-enamide
CID 8800810
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 71789833
3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide
CID 71960697

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide (CID 6139654) is (E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccc(OC)c(OC)c3)cc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
The InChIKey is FBLBMLBDXCOZRM-MKMNVTDBSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-33-23-12-5-18(15-25(23)35-3)6-14-27(32)29-20-8-10-21(11-9-20)31-22(17-28-30-31)19-7-13-24(34-2)26(16-19)36-4/h5-17H,1-4H3,(H,29,32)/b14-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 486.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 6139654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).