N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide

C23H26N2O6 — CID 140901090

IUPACN-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(OC)cc(OC)c(-c2ccc(OC)c(N/C=C\C(C)=O)c2)c1OC
InChIInChI=1S/C23H26N2O6/c1-7-20(27)25-22-19(30-5)13-18(29-4)21(23(22)31-6)15-8-9-17(28-3)16(12-15)24-11-10-14(2)26/h7-13,24H,1H2,2-6H3,(H,25,27)/b11-10-
InChIKeyAZYBPLKANOUEGY-KHPPLWFESA-N
MW426.47 g/mol
LogP4.03
Rot. Bonds10

About N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide

N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide (PubChem CID 140901090) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide
PubChem CID140901090
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC NameN-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(OC)cc(OC)c(-c2ccc(OC)c(N/C=C\C(C)=O)c2)c1OC
InChIInChI=1S/C23H26N2O6/c1-7-20(27)25-22-19(30-5)13-18(29-4)21(23(22)31-6)15-8-9-17(28-3)16(12-15)24-11-10-14(2)26/h7-13,24H,1H2,2-6H3,(H,25,27)/b11-10-
InChIKeyAZYBPLKANOUEGY-KHPPLWFESA-N
XLogP4.03
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide (CID 140901090) is N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1c(OC)cc(OC)c(-c2ccc(OC)c(N/C=C\C(C)=O)c2)c1OC.
What is the InChIKey of N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide?
The InChIKey is AZYBPLKANOUEGY-KHPPLWFESA-N. The full InChI is InChI=1S/C23H26N2O6/c1-7-20(27)25-22-19(30-5)13-18(29-4)21(23(22)31-6)15-8-9-17(28-3)16(12-15)24-11-10-14(2)26/h7-13,24H,1H2,2-6H3,(H,25,27)/b11-10-.
What are the key properties of N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide?
N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide has a molecular weight of 426.47 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4,6-trimethoxy-3-[4-methoxy-3-[[(Z)-3-oxobut-1-enyl]amino]phenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 140901090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).