3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C36H42FNO4 — CID 123146714

IUPAC3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCCc1cc2c(cc1OCc1cccc(-c3c(C)cc(OCCCN4CC(F)(CC)C4)cc3C)c1)CC1C(C(=O)O)C21
InChIInChI=1S/C36H42FNO4/c1-5-25-16-29-27(17-30-33(29)34(30)35(39)40)18-31(25)42-19-24-9-7-10-26(15-24)32-22(3)13-28(14-23(32)4)41-12-8-11-38-20-36(37,6-2)21-38/h7,9-10,13-16,18,30,33-34H,5-6,8,11-12,17,19-21H2,1-4H3,(H,39,40)
InChIKeyNTAMMSDKEHAOQJ-UHFFFAOYSA-N
MW571.73 g/mol
LogP7.28
Rot. Bonds12

About 3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 123146714) has the molecular formula C36H42FNO4 and a molecular weight of 571.73 g/mol. Its IUPAC name is 3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID123146714
Molecular FormulaC36H42FNO4
Molecular Weight571.73 g/mol
Exact Mass571.31
IUPAC Name3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCCc1cc2c(cc1OCc1cccc(-c3c(C)cc(OCCCN4CC(F)(CC)C4)cc3C)c1)CC1C(C(=O)O)C21
InChIInChI=1S/C36H42FNO4/c1-5-25-16-29-27(17-30-33(29)34(30)35(39)40)18-31(25)42-19-24-9-7-10-26(15-24)32-22(3)13-28(14-23(32)4)41-12-8-11-38-20-36(37,6-2)21-38/h7,9-10,13-16,18,30,33-34H,5-6,8,11-12,17,19-21H2,1-4H3,(H,39,40)
InChIKeyNTAMMSDKEHAOQJ-UHFFFAOYSA-N
XLogP7.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid 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

ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 123900771
8-[[3-[4-[(3,3-difluorocyclobutyl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123468116
(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123938142
4-[[3-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123237921
3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123532097
5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
CID 69205674
lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide
CID 159172388
ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 155657592
CID 132579143
CID 132579143
1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159294613
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 57325673

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of 3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 123146714) is 3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for 3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is CCc1cc2c(cc1OCc1cccc(-c3c(C)cc(OCCCN4CC(F)(CC)C4)cc3C)c1)CC1C(C(=O)O)C21.
What is the InChIKey of 3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is NTAMMSDKEHAOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FNO4/c1-5-25-16-29-27(17-30-33(29)34(30)35(39)40)18-31(25)42-19-24-9-7-10-26(15-24)32-22(3)13-28(14-23(32)4)41-12-8-11-38-20-36(37,6-2)21-38/h7,9-10,13-16,18,30,33-34H,5-6,8,11-12,17,19-21H2,1-4H3,(H,39,40).
What are the key properties of 3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 571.73 g/mol, XLogP of 7.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 123146714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).