(2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one

C30H27NO4 — CID 11225079

IUPAC(2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
SMILESCN(CCCOc1ccc2c(c1)O/C(=C\c1cccc3ccccc13)C2=O)Cc1cccc(O)c1
InChIInChI=1S/C30H27NO4/c1-31(20-21-7-4-11-24(32)17-21)15-6-16-34-25-13-14-27-28(19-25)35-29(30(27)33)18-23-10-5-9-22-8-2-3-12-26(22)23/h2-5,7-14,17-19,32H,6,15-16,20H2,1H3/b29-18-
InChIKeyYIIOJCRISCKPQN-MIXAMLLLSA-N
MW465.55 g/mol
LogP6.06
Rot. Bonds8

About (2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one

(2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one (PubChem CID 11225079) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
PubChem CID11225079
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name(2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
SMILESCN(CCCOc1ccc2c(c1)O/C(=C\c1cccc3ccccc13)C2=O)Cc1cccc(O)c1
InChIInChI=1S/C30H27NO4/c1-31(20-21-7-4-11-24(32)17-21)15-6-16-34-25-13-14-27-28(19-25)35-29(30(27)33)18-23-10-5-9-22-8-2-3-12-26(22)23/h2-5,7-14,17-19,32H,6,15-16,20H2,1H3/b29-18-
InChIKeyYIIOJCRISCKPQN-MIXAMLLLSA-N
XLogP6.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-6-methoxy-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
CID 5378595
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2018517
2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one
CID 4973228
benzyl 2-[[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265431
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493973
2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266068
6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 3446264
6-[(4-fluorophenyl)methoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3713832
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(2-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261037
(2Z)-6-[(3,4-dichlorophenyl)methoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2019431
6-hydroxy-2-[(4-hydroxynaphthalen-1-yl)methylidene]-1-benzofuran-3-one
CID 175976907
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one (CID 11225079) is (2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one is CN(CCCOc1ccc2c(c1)O/C(=C\c1cccc3ccccc13)C2=O)Cc1cccc(O)c1.
What is the InChIKey of (2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is YIIOJCRISCKPQN-MIXAMLLLSA-N. The full InChI is InChI=1S/C30H27NO4/c1-31(20-21-7-4-11-24(32)17-21)15-6-16-34-25-13-14-27-28(19-25)35-29(30(27)33)18-23-10-5-9-22-8-2-3-12-26(22)23/h2-5,7-14,17-19,32H,6,15-16,20H2,1H3/b29-18-.
What are the key properties of (2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one?
(2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 465.55 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[3-[(3-hydroxyphenyl)methyl-methylamino]propoxy]-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 11225079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).