3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C25H26N2O6 — CID 154059906

IUPAC3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(Nc2ncccc2C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H26N2O6/c1-29-20-11-9-18(15-21(20)30-2)27-25-16(7-6-12-26-25)8-10-19(28)17-13-22(31-3)24(33-5)23(14-17)32-4/h6-15H,1-5H3,(H,26,27)
InChIKeyOBAZXYLPADTUKP-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.76
Rot. Bonds10

About 3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 154059906) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID154059906
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(Nc2ncccc2C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H26N2O6/c1-29-20-11-9-18(15-21(20)30-2)27-25-16(7-6-12-26-25)8-10-19(28)17-13-22(31-3)24(33-5)23(14-17)32-4/h6-15H,1-5H3,(H,26,27)
InChIKeyOBAZXYLPADTUKP-UHFFFAOYSA-N
XLogP4.76
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.76
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

(E)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118000103
1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059881
(E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 161400508
1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 123976851
1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059909
1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one
CID 123938743
(E)-N-(2-acetamido-4,5-dichlorophenyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-enamide
CID 168818961
(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one
CID 118000114
(E)-1-(3-amino-4-methoxyphenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one;(E)-3-(2-anilino-3-pyridinyl)-1-(4-chlorophenyl)prop-2-en-1-one;(E)-1-(3,4-dimethoxyphenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 159180885
3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123868019
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037
(E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155806632

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 154059906) is 3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(Nc2ncccc2C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is OBAZXYLPADTUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-29-20-11-9-18(15-21(20)30-2)27-25-16(7-6-12-26-25)8-10-19(28)17-13-22(31-3)24(33-5)23(14-17)32-4/h6-15H,1-5H3,(H,26,27).
What are the key properties of 3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 450.49 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 154059906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).