(E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C25H21NO4 — CID 163359166

IUPAC(E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2c3ccccc3nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H21NO4/c1-28-23-14-16(15-24(29-2)25(23)30-3)22(27)13-12-17-18-8-4-6-10-20(18)26-21-11-7-5-9-19(17)21/h4-15H,1-3H3/b13-12+
InChIKeyPVPFCOOAQWSBKT-OUKQBFOZSA-N
MW399.45 g/mol
LogP5.31
Rot. Bonds6

About (E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 163359166) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID163359166
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name(E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2c3ccccc3nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H21NO4/c1-28-23-14-16(15-24(29-2)25(23)30-3)22(27)13-12-17-18-8-4-6-10-20(18)26-21-11-7-5-9-19(17)21/h4-15H,1-3H3/b13-12+
InChIKeyPVPFCOOAQWSBKT-OUKQBFOZSA-N
XLogP5.31
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4,5-trimethoxyphenyl)-3-[6-(3,4,5-trimethoxyphenyl)-2-pyridinyl]prop-2-en-1-one
CID 175348751
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689
N'-acridin-9-yl-3,4,5-trimethoxybenzohydrazide
CID 3138565
CID 131885797
CID 131885797
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90681574
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091

Frequently Asked Questions

What is the IUPAC name of (E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 163359166) is (E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2c3ccccc3nc3ccccc23)cc(OC)c1OC.
What is the InChIKey of (E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is PVPFCOOAQWSBKT-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H21NO4/c1-28-23-14-16(15-24(29-2)25(23)30-3)22(27)13-12-17-18-8-4-6-10-20(18)26-21-11-7-5-9-19(17)21/h4-15H,1-3H3/b13-12+.
What are the key properties of (E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 399.45 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 163359166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).