[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate

C24H20O5 — CID 3498257

IUPAC[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccccc1C=CC(=O)c1ccccc1
InChIInChI=1S/C24H20O5/c1-27-21-13-8-14-22(28-2)23(21)24(26)29-20-12-7-6-11-18(20)15-16-19(25)17-9-4-3-5-10-17/h3-16H,1-2H3
InChIKeyOOKBTNFKPKHQQP-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.82
Rot. Bonds7

About [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate

[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate (PubChem CID 3498257) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
PubChem CID3498257
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Name[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccccc1C=CC(=O)c1ccccc1
InChIInChI=1S/C24H20O5/c1-27-21-13-8-14-22(28-2)23(21)24(26)29-20-12-7-6-11-18(20)15-16-19(25)17-9-4-3-5-10-17/h3-16H,1-2H3
InChIKeyOOKBTNFKPKHQQP-UHFFFAOYSA-N
XLogP4.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
CID 5088439
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3501822
[2-methoxy-6-(3-oxo-3-phenylprop-1-enyl)phenyl] N,N-dimethylcarbamate
CID 4901706
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318
(E)-3-(2-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 6262995
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
CID 175221703
[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234408
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295

Frequently Asked Questions

What is the IUPAC name of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate?
The IUPAC name of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate (CID 3498257) is [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)Oc1ccccc1C=CC(=O)c1ccccc1.
What is the InChIKey of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate?
The InChIKey is OOKBTNFKPKHQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5/c1-27-21-13-8-14-22(28-2)23(21)24(26)29-20-12-7-6-11-18(20)15-16-19(25)17-9-4-3-5-10-17/h3-16H,1-2H3.
What are the key properties of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate?
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate has a molecular weight of 388.42 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 3498257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).