(2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one

C37H32O6 — CID 127030629

IUPAC(2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one
SMILESCC(C)CC(COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1)COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1
InChIInChI=1S/C37H32O6/c1-24(2)19-27(22-40-28-15-11-25(12-16-28)20-34-36(38)30-7-3-5-9-32(30)42-34)23-41-29-17-13-26(14-18-29)21-35-37(39)31-8-4-6-10-33(31)43-35/h3-18,20-21,24,27H,19,22-23H2,1-2H3/b34-20-,35-21-
InChIKeyUIWAIZLAPITUMB-XCUVAWFXSA-N
MW572.66 g/mol
LogP8.04
Rot. Bonds10

About (2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one

(2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 127030629) has the molecular formula C37H32O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is (2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one
PubChem CID127030629
Molecular FormulaC37H32O6
Molecular Weight572.66 g/mol
Exact Mass572.22
IUPAC Name(2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one
SMILESCC(C)CC(COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1)COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1
InChIInChI=1S/C37H32O6/c1-24(2)19-27(22-40-28-15-11-25(12-16-28)20-34-36(38)30-7-3-5-9-32(30)42-34)23-41-29-17-13-26(14-18-29)21-35-37(39)31-8-4-6-10-33(31)43-35/h3-18,20-21,24,27H,19,22-23H2,1-2H3/b34-20-,35-21-
InChIKeyUIWAIZLAPITUMB-XCUVAWFXSA-N
XLogP8.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
(2E)-2-[(4-aminophenyl)methylidene]-1-benzofuran-3-one
CID 177443194
(2E)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 24762442
(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one
CID 18823505
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 40917398
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
(2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one
CID 118734220
6-phenylmethoxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3974809
2-benzylidene-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265515

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one (CID 127030629) is (2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one is CC(C)CC(COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1)COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1.
What is the InChIKey of (2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is UIWAIZLAPITUMB-XCUVAWFXSA-N. The full InChI is InChI=1S/C37H32O6/c1-24(2)19-27(22-40-28-15-11-25(12-16-28)20-34-36(38)30-7-3-5-9-32(30)42-34)23-41-29-17-13-26(14-18-29)21-35-37(39)31-8-4-6-10-33(31)43-35/h3-18,20-21,24,27H,19,22-23H2,1-2H3/b34-20-,35-21-.
What are the key properties of (2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 572.66 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 127030629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).