(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one

C18H17NO2 — CID 18823534

IUPAC(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one
SMILESCc1ccc2c(c1)C(=O)/C(=C/c1ccc(N(C)C)cc1)O2
InChIInChI=1S/C18H17NO2/c1-12-4-9-16-15(10-12)18(20)17(21-16)11-13-5-7-14(8-6-13)19(2)3/h4-11H,1-3H3/b17-11-
InChIKeyAITMGZVSAZPSMF-BOPFTXTBSA-N
MW279.34 g/mol
LogP3.68
Rot. Bonds2

About (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one

(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one (PubChem CID 18823534) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one
PubChem CID18823534
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one
SMILESCc1ccc2c(c1)C(=O)/C(=C/c1ccc(N(C)C)cc1)O2
InChIInChI=1S/C18H17NO2/c1-12-4-9-16-15(10-12)18(20)17(21-16)11-13-5-7-14(8-6-13)19(2)3/h4-11H,1-3H3/b17-11-
InChIKeyAITMGZVSAZPSMF-BOPFTXTBSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one (CID 18823534) is (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one is Cc1ccc2c(c1)C(=O)/C(=C/c1ccc(N(C)C)cc1)O2.
What is the InChIKey of (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one?
The InChIKey is AITMGZVSAZPSMF-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-4-9-16-15(10-12)18(20)17(21-16)11-13-5-7-14(8-6-13)19(2)3/h4-11H,1-3H3/b17-11-.
What are the key properties of (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one?
(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one has a molecular weight of 279.34 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one is sourced from PubChem (CID 18823534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).