butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane

C51H71F2NO3 — CID 143002137

IUPACbutane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane
SMILESC=C(C)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1.CCC.CCCC.CCCC.CCCc1ccc(-c2ccc(C(C)(F)F)cc2)cc1.O=CO
InChIInChI=1S/C22H23NO.C17H18F2.2C4H10.C3H8.CH2O2/c1-15(2)21-13-16-6-9-20(12-17(16)14-23-21)24-19-10-7-18(8-11-19)22(3,4)5;1-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(2,18)19;2*1-3-4-2;1-3-2;2-1-3/h6-14H,1H2,2-5H3;5-12H,3-4H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;1H,(H,2,3)
InChIKeyYABOTURQDUCABF-UHFFFAOYSA-N
MW784.13 g/mol
LogP16.51
Rot. Bonds9

About butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane

butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane (PubChem CID 143002137) has the molecular formula C51H71F2NO3 and a molecular weight of 784.13 g/mol. Its IUPAC name is butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane.

Molecular Properties

Compound Namebutane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane
PubChem CID143002137
Molecular FormulaC51H71F2NO3
Molecular Weight784.13 g/mol
Exact Mass783.54
IUPAC Namebutane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane
SMILESC=C(C)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1.CCC.CCCC.CCCC.CCCc1ccc(-c2ccc(C(C)(F)F)cc2)cc1.O=CO
InChIInChI=1S/C22H23NO.C17H18F2.2C4H10.C3H8.CH2O2/c1-15(2)21-13-16-6-9-20(12-17(16)14-23-21)24-19-10-7-18(8-11-19)22(3,4)5;1-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(2,18)19;2*1-3-4-2;1-3-2;2-1-3/h6-14H,1H2,2-5H3;5-12H,3-4H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;1H,(H,2,3)
InChIKeyYABOTURQDUCABF-UHFFFAOYSA-N
XLogP16.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.13
LogP ≤ 516.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane 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

Biarylether alcohol quinoline, 5b
CID 16727104
Biarylether alcohol quinoline, 5a
CID 44472981
Biarylether alcohol quinoline, 5c
CID 44472982
Biarylether alcohol quinoline, 5d
CID 44472983
Methyl 3-phenyl-7-isoquinolinyl ether
CID 1235204
2-(4-((3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)methyl)-2,5-dimethylphenyl)acetic acid
CID 25225786
2-(4-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzyloxy)-2,5-dimethylphenyl)acetic acid
CID 25227247
(2R,4aR,10aR)-4a-Ethyl-7-(2-methylpyridin-3-ylmethoxy)-2-phenyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-ol
CID 25258382
3-(2-Fluorophenyl)-7-methoxyisoquinoline
CID 44142279
3-(Cyclohexen-1-yl)-7-methoxyisoquinoline
CID 44142280
6-(2-Fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid
CID 54576310
7-(2-Fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid
CID 54770001

Frequently Asked Questions

What is the IUPAC name of butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane?
The IUPAC name of butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane (CID 143002137) is butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane.
What is the SMILES notation for butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane?
The canonical SMILES for butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane is C=C(C)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1.CCC.CCCC.CCCC.CCCc1ccc(-c2ccc(C(C)(F)F)cc2)cc1.O=CO.
What is the InChIKey of butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane?
The InChIKey is YABOTURQDUCABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO.C17H18F2.2C4H10.C3H8.CH2O2/c1-15(2)21-13-16-6-9-20(12-17(16)14-23-21)24-19-10-7-18(8-11-19)22(3,4)5;1-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(2,18)19;2*1-3-4-2;1-3-2;2-1-3/h6-14H,1H2,2-5H3;5-12H,3-4H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;1H,(H,2,3).
What are the key properties of butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane?
butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane has a molecular weight of 784.13 g/mol, XLogP of 16.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane is sourced from PubChem (CID 143002137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).