1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione

C14H16O4 — CID 55204524

IUPAC1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)C2CC2)cc1OC
InChIInChI=1S/C14H16O4/c1-17-13-6-5-10(7-14(13)18-2)12(16)8-11(15)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQCTOSQKPSPBWEC-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.26
Rot. Bonds6

About 1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione

1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione (PubChem CID 55204524) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
PubChem CID55204524
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)C2CC2)cc1OC
InChIInChI=1S/C14H16O4/c1-17-13-6-5-10(7-14(13)18-2)12(16)8-11(15)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQCTOSQKPSPBWEC-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 82102039
N-[2-(cyclopropanecarbonylamino)ethyl]-3,4-dimethoxybenzamide
CID 32968765
N-cycloheptyl-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 17457747
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
CID 94327694
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate
CID 174964194
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675967
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807666
N-[2-(cyclopropanecarbonylamino)ethyl]-3-ethoxy-4-methoxybenzamide
CID 51153110

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione (CID 55204524) is 1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione is COc1ccc(C(=O)CC(=O)C2CC2)cc1OC.
What is the InChIKey of 1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione?
The InChIKey is QCTOSQKPSPBWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-17-13-6-5-10(7-14(13)18-2)12(16)8-11(15)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione?
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione has a molecular weight of 248.28 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 55204524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).