4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid

C18H17F3O3 — CID 142264980

IUPAC4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(OC1C=CC2=CC=CCC=C2C=C1C)C(F)(F)F
InChIInChI=1S/C18H17F3O3/c1-11-10-14-7-5-3-4-6-13(14)8-9-15(11)24-16(18(19,20)21)12(2)17(22)23/h3-4,6-10,15-16H,2,5H2,1H3,(H,22,23)
InChIKeyZHKVAWOBUCSDIH-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.27
Rot. Bonds4

About 4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid

4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid (PubChem CID 142264980) has the molecular formula C18H17F3O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid
PubChem CID142264980
Molecular FormulaC18H17F3O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(OC1C=CC2=CC=CCC=C2C=C1C)C(F)(F)F
InChIInChI=1S/C18H17F3O3/c1-11-10-14-7-5-3-4-6-13(14)8-9-15(11)24-16(18(19,20)21)12(2)17(22)23/h3-4,6-10,15-16H,2,5H2,1H3,(H,22,23)
InChIKeyZHKVAWOBUCSDIH-UHFFFAOYSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid (CID 142264980) is 4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid is C=C(C(=O)O)C(OC1C=CC2=CC=CCC=C2C=C1C)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid?
The InChIKey is ZHKVAWOBUCSDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3/c1-11-10-14-7-5-3-4-6-13(14)8-9-15(11)24-16(18(19,20)21)12(2)17(22)23/h3-4,6-10,15-16H,2,5H2,1H3,(H,22,23).
What are the key properties of 4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid?
4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid has a molecular weight of 338.33 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(4-methyl-3,7-dihydroheptalen-3-yl)oxy]-2-methylidenebutanoic acid is sourced from PubChem (CID 142264980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).