1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione

C20H16F2O4 — CID 67549197

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione
SMILESCOCCC#Cc1ccccc1C(=O)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H16F2O4/c1-25-13-5-4-7-14-6-2-3-8-17(14)19(24)18(23)15-9-11-16(12-10-15)26-20(21)22/h2-3,6,8-12,20H,5,13H2,1H3
InChIKeyFFZSDAIHWYPWFJ-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.74
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione

1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione (PubChem CID 67549197) has the molecular formula C20H16F2O4 and a molecular weight of 358.34 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione
PubChem CID67549197
Molecular FormulaC20H16F2O4
Molecular Weight358.34 g/mol
Exact Mass358.10
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione
SMILESCOCCC#Cc1ccccc1C(=O)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H16F2O4/c1-25-13-5-4-7-14-6-2-3-8-17(14)19(24)18(23)15-9-11-16(12-10-15)26-20(21)22/h2-3,6,8-12,20H,5,13H2,1H3
InChIKeyFFZSDAIHWYPWFJ-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-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-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione
CID 67548959
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methoxyethoxy)benzamide
CID 60566958
2-[[4-(difluoromethoxy)benzoyl]amino]-N-ethylbenzamide
CID 35302926
N-(1-amino-3-methoxypropan-2-yl)-4-(difluoromethoxy)benzamide
CID 106180246
4-(difluoromethoxy)-N-ethyl-N-phenylbenzamide
CID 78793978
methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate
CID 10244237
2-pent-1-ynylbenzoic acid
CID 10419975
methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 54922071
methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
CID 17024669
methyl 2-[[4-(difluoromethoxy)benzoyl]amino]-3-methoxybenzoate
CID 91650571
2-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82960765

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione (CID 67549197) is 1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione is COCCC#Cc1ccccc1C(=O)C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione?
The InChIKey is FFZSDAIHWYPWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O4/c1-25-13-5-4-7-14-6-2-3-8-17(14)19(24)18(23)15-9-11-16(12-10-15)26-20(21)22/h2-3,6,8-12,20H,5,13H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione?
1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione has a molecular weight of 358.34 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 67549197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).