1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione

C20H21ClO4 — CID 156789863

IUPAC1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione
SMILESCCCCOc1ccc(C(=O)CC(=O)c2ccc(Cl)c(OC)c2)cc1
InChIInChI=1S/C20H21ClO4/c1-3-4-11-25-16-8-5-14(6-9-16)18(22)13-19(23)15-7-10-17(21)20(12-15)24-2/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyMRAZLMFPLCMULD-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.98
Rot. Bonds9

About 1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione

1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione (PubChem CID 156789863) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione
PubChem CID156789863
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione
SMILESCCCCOc1ccc(C(=O)CC(=O)c2ccc(Cl)c(OC)c2)cc1
InChIInChI=1S/C20H21ClO4/c1-3-4-11-25-16-8-5-14(6-9-16)18(22)13-19(23)15-7-10-17(21)20(12-15)24-2/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyMRAZLMFPLCMULD-UHFFFAOYSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one
CID 116607960
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
CID 107561455
2-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)ethanone
CID 116588961
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
N-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 17111386
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
(Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one
CID 103447312

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione (CID 156789863) is 1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione is CCCCOc1ccc(C(=O)CC(=O)c2ccc(Cl)c(OC)c2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione?
The InChIKey is MRAZLMFPLCMULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-3-4-11-25-16-8-5-14(6-9-16)18(22)13-19(23)15-7-10-17(21)20(12-15)24-2/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione?
1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione has a molecular weight of 360.84 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 156789863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).