[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate

C31H33NO4 — CID 95018331

IUPAC[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c3C)C2=O)cc1
InChIInChI=1S/C31H33NO4/c1-7-32(8-2)24-15-9-21(10-16-24)19-27-28(33)25-17-18-26(20(3)29(25)35-27)36-30(34)22-11-13-23(14-12-22)31(4,5)6/h9-19H,7-8H2,1-6H3/b27-19-
InChIKeyYCFXTXSEWNTTTL-DIBXZPPDSA-N
MW483.61 g/mol
LogP6.97
Rot. Bonds6

About [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate (PubChem CID 95018331) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
PubChem CID95018331
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c3C)C2=O)cc1
InChIInChI=1S/C31H33NO4/c1-7-32(8-2)24-15-9-21(10-16-24)19-27-28(33)25-17-18-26(20(3)29(25)35-27)36-30(34)22-11-13-23(14-12-22)31(4,5)6/h9-19H,7-8H2,1-6H3/b27-19-
InChIKeyYCFXTXSEWNTTTL-DIBXZPPDSA-N
XLogP6.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate (CID 95018331) is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The canonical SMILES for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate is CCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c3C)C2=O)cc1.
What is the InChIKey of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The InChIKey is YCFXTXSEWNTTTL-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H33NO4/c1-7-32(8-2)24-15-9-21(10-16-24)19-27-28(33)25-17-18-26(20(3)29(25)35-27)36-30(34)22-11-13-23(14-12-22)31(4,5)6/h9-19H,7-8H2,1-6H3/b27-19-.
What are the key properties of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate has a molecular weight of 483.61 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 95018331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).