4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

C20H21NO4 — CID 67994643

IUPAC4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(OC)c(C(=O)C=Cc2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C20H21NO4/c1-21(2)20(23)15-8-5-14(6-9-15)7-11-18(22)17-13-16(24-3)10-12-19(17)25-4/h5-13H,1-4H3
InChIKeyDHISVIYAMRTOBB-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.30
Rot. Bonds6

About 4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (PubChem CID 67994643) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
PubChem CID67994643
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(OC)c(C(=O)C=Cc2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C20H21NO4/c1-21(2)20(23)15-8-5-14(6-9-15)7-11-18(22)17-13-16(24-3)10-12-19(17)25-4/h5-13H,1-4H3
InChIKeyDHISVIYAMRTOBB-UHFFFAOYSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one
CID 10020096
(E)-3-[4-(diethylamino)phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947842
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
CID 6125805
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (CID 67994643) is 4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is COc1ccc(OC)c(C(=O)C=Cc2ccc(C(=O)N(C)C)cc2)c1.
What is the InChIKey of 4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The InChIKey is DHISVIYAMRTOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-21(2)20(23)15-8-5-14(6-9-15)7-11-18(22)17-13-16(24-3)10-12-19(17)25-4/h5-13H,1-4H3.
What are the key properties of 4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide has a molecular weight of 339.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 67994643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).