butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol

C41H61ClN2O3 — CID 142311090

IUPACbutane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol
SMILESC=C(C)/C(=C\N=C(C)C)C(=C)O.CCC(C)(C)c1cc2nc(-c3ccc(Cl)cc3)cc(C(C)(C)C)c2o1.CCC(C)C=O.CCCC
InChIInChI=1S/C22H26ClNO.C10H15NO.C5H10O.C4H10/c1-7-22(5,6)19-13-18-20(25-19)16(21(2,3)4)12-17(24-18)14-8-10-15(23)11-9-14;1-7(2)10(9(5)12)6-11-8(3)4;1-3-5(2)4-6;1-3-4-2/h8-13H,7H2,1-6H3;6,12H,1,5H2,2-4H3;4-5H,3H2,1-2H3;3-4H2,1-2H3/b;10-6+;;
InChIKeyIHEHIQHSGNDCAM-AGLHGRHGSA-N
MW665.40 g/mol
LogP13.17
Rot. Bonds9

About butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol

butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol (PubChem CID 142311090) has the molecular formula C41H61ClN2O3 and a molecular weight of 665.40 g/mol. Its IUPAC name is butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol.

Molecular Properties

Compound Namebutane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol
PubChem CID142311090
Molecular FormulaC41H61ClN2O3
Molecular Weight665.40 g/mol
Exact Mass664.44
IUPAC Namebutane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol
SMILESC=C(C)/C(=C\N=C(C)C)C(=C)O.CCC(C)(C)c1cc2nc(-c3ccc(Cl)cc3)cc(C(C)(C)C)c2o1.CCC(C)C=O.CCCC
InChIInChI=1S/C22H26ClNO.C10H15NO.C5H10O.C4H10/c1-7-22(5,6)19-13-18-20(25-19)16(21(2,3)4)12-17(24-18)14-8-10-15(23)11-9-14;1-7(2)10(9(5)12)6-11-8(3)4;1-3-5(2)4-6;1-3-4-2/h8-13H,7H2,1-6H3;6,12H,1,5H2,2-4H3;4-5H,3H2,1-2H3;3-4H2,1-2H3/b;10-6+;;
InChIKeyIHEHIQHSGNDCAM-AGLHGRHGSA-N
XLogP13.17
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.40
LogP ≤ 513.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol?
The IUPAC name of butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol (CID 142311090) is butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol.
What is the SMILES notation for butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol?
The canonical SMILES for butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol is C=C(C)/C(=C\N=C(C)C)C(=C)O.CCC(C)(C)c1cc2nc(-c3ccc(Cl)cc3)cc(C(C)(C)C)c2o1.CCC(C)C=O.CCCC.
What is the InChIKey of butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol?
The InChIKey is IHEHIQHSGNDCAM-AGLHGRHGSA-N. The full InChI is InChI=1S/C22H26ClNO.C10H15NO.C5H10O.C4H10/c1-7-22(5,6)19-13-18-20(25-19)16(21(2,3)4)12-17(24-18)14-8-10-15(23)11-9-14;1-7(2)10(9(5)12)6-11-8(3)4;1-3-5(2)4-6;1-3-4-2/h8-13H,7H2,1-6H3;6,12H,1,5H2,2-4H3;4-5H,3H2,1-2H3;3-4H2,1-2H3/b;10-6+;;.
What are the key properties of butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol?
butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol has a molecular weight of 665.40 g/mol, XLogP of 13.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol is sourced from PubChem (CID 142311090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).