acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane

C40H60ClFN2O3S — CID 142311237

IUPACacetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane
SMILESCC.CC=O.CCCC.CCCCC(C)(C)/C=C/c1nc(-c2ccc(Cl)c(F)c2)cc(C(C)(C)C)c1O.Cc1nc(C(=O)C2CC2)cs1
InChIInChI=1S/C24H31ClFNO.C8H9NOS.C4H10.C2H4O.C2H6/c1-7-8-12-24(5,6)13-11-20-22(28)17(23(2,3)4)15-21(27-20)16-9-10-18(25)19(26)14-16;1-5-9-7(4-11-5)8(10)6-2-3-6;1-3-4-2;1-2-3;1-2/h9-11,13-15,28H,7-8,12H2,1-6H3;4,6H,2-3H2,1H3;3-4H2,1-2H3;2H,1H3;1-2H3/b13-11+;;;;
InChIKeyUPZSDCPDYHCQEU-GMSJRHDLSA-N
MW703.45 g/mol
LogP12.86
Rot. Bonds9

About acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane

acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane (PubChem CID 142311237) has the molecular formula C40H60ClFN2O3S and a molecular weight of 703.45 g/mol. Its IUPAC name is acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane.

Molecular Properties

Compound Nameacetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane
PubChem CID142311237
Molecular FormulaC40H60ClFN2O3S
Molecular Weight703.45 g/mol
Exact Mass702.40
IUPAC Nameacetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane
SMILESCC.CC=O.CCCC.CCCCC(C)(C)/C=C/c1nc(-c2ccc(Cl)c(F)c2)cc(C(C)(C)C)c1O.Cc1nc(C(=O)C2CC2)cs1
InChIInChI=1S/C24H31ClFNO.C8H9NOS.C4H10.C2H4O.C2H6/c1-7-8-12-24(5,6)13-11-20-22(28)17(23(2,3)4)15-21(27-20)16-9-10-18(25)19(26)14-16;1-5-9-7(4-11-5)8(10)6-2-3-6;1-3-4-2;1-2-3;1-2/h9-11,13-15,28H,7-8,12H2,1-6H3;4,6H,2-3H2,1H3;3-4H2,1-2H3;2H,1H3;1-2H3/b13-11+;;;;
InChIKeyUPZSDCPDYHCQEU-GMSJRHDLSA-N
XLogP12.86
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.45
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane?
The IUPAC name of acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane (CID 142311237) is acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane.
What is the SMILES notation for acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane?
The canonical SMILES for acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane is CC.CC=O.CCCC.CCCCC(C)(C)/C=C/c1nc(-c2ccc(Cl)c(F)c2)cc(C(C)(C)C)c1O.Cc1nc(C(=O)C2CC2)cs1.
What is the InChIKey of acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane?
The InChIKey is UPZSDCPDYHCQEU-GMSJRHDLSA-N. The full InChI is InChI=1S/C24H31ClFNO.C8H9NOS.C4H10.C2H4O.C2H6/c1-7-8-12-24(5,6)13-11-20-22(28)17(23(2,3)4)15-21(27-20)16-9-10-18(25)19(26)14-16;1-5-9-7(4-11-5)8(10)6-2-3-6;1-3-4-2;1-2-3;1-2/h9-11,13-15,28H,7-8,12H2,1-6H3;4,6H,2-3H2,1H3;3-4H2,1-2H3;2H,1H3;1-2H3/b13-11+;;;;.
What are the key properties of acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane?
acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane has a molecular weight of 703.45 g/mol, XLogP of 12.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;butane;4-tert-butyl-6-(4-chloro-3-fluorophenyl)-2-[(E)-3,3-dimethylhept-1-enyl]pyridin-3-ol;cyclopropyl-(2-methyl-1,3-thiazol-4-yl)methanone;ethane is sourced from PubChem (CID 142311237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).