tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate

C24H29ClO5 — CID 141290499

IUPACtert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC1=C(C)C(C(=O)OC(C)(C)C)=C(C)C(C)(C)C1C1C=C2C(=O)C=CC(Cl)=C2O1
InChIInChI=1S/C24H29ClO5/c1-12-18(22(27)30-23(3,4)5)13(2)24(6,7)19(20(12)28-8)17-11-14-16(26)10-9-15(25)21(14)29-17/h9-11,17,19H,1-8H3
InChIKeyNSCRUKMDAWNSDO-UHFFFAOYSA-N
MW432.94 g/mol
LogP5.14
Rot. Bonds3

About tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate

tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 141290499) has the molecular formula C24H29ClO5 and a molecular weight of 432.94 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate
PubChem CID141290499
Molecular FormulaC24H29ClO5
Molecular Weight432.94 g/mol
Exact Mass432.17
IUPAC Nametert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC1=C(C)C(C(=O)OC(C)(C)C)=C(C)C(C)(C)C1C1C=C2C(=O)C=CC(Cl)=C2O1
InChIInChI=1S/C24H29ClO5/c1-12-18(22(27)30-23(3,4)5)13(2)24(6,7)19(20(12)28-8)17-11-14-16(26)10-9-15(25)21(14)29-17/h9-11,17,19H,1-8H3
InChIKeyNSCRUKMDAWNSDO-UHFFFAOYSA-N
XLogP5.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate (CID 141290499) is tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate is COC1=C(C)C(C(=O)OC(C)(C)C)=C(C)C(C)(C)C1C1C=C2C(=O)C=CC(Cl)=C2O1.
What is the InChIKey of tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is NSCRUKMDAWNSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO5/c1-12-18(22(27)30-23(3,4)5)13(2)24(6,7)19(20(12)28-8)17-11-14-16(26)10-9-15(25)21(14)29-17/h9-11,17,19H,1-8H3.
What are the key properties of tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate?
tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 432.94 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 141290499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).