2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane

C36H35NO4 — CID 144836722

IUPAC2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane
SMILESC=C1C/C1=C\C(CCCCN1C(=O)c2ccccc2C1O)=C(c1ccc(O)cc1)c1ccc(O)cc1.C=C1CC1=C
InChIInChI=1S/C31H29NO4.C5H6/c1-20-18-24(20)19-23(6-4-5-17-32-30(35)27-7-2-3-8-28(27)31(32)36)29(21-9-13-25(33)14-10-21)22-11-15-26(34)16-12-22;1-4-3-5(4)2/h2-3,7-16,19,30,33-35H,1,4-6,17-18H2;1-3H2/b24-19+;
InChIKeyCRDCBVJMJCIYBU-UUWMJBOLSA-N
MW545.68 g/mol
LogP7.61
Rot. Bonds8

About 2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane

2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane (PubChem CID 144836722) has the molecular formula C36H35NO4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane.

Molecular Properties

Compound Name2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane
PubChem CID144836722
Molecular FormulaC36H35NO4
Molecular Weight545.68 g/mol
Exact Mass545.26
IUPAC Name2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane
SMILESC=C1C/C1=C\C(CCCCN1C(=O)c2ccccc2C1O)=C(c1ccc(O)cc1)c1ccc(O)cc1.C=C1CC1=C
InChIInChI=1S/C31H29NO4.C5H6/c1-20-18-24(20)19-23(6-4-5-17-32-30(35)27-7-2-3-8-28(27)31(32)36)29(21-9-13-25(33)14-10-21)22-11-15-26(34)16-12-22;1-4-3-5(4)2/h2-3,7-16,19,30,33-35H,1,4-6,17-18H2;1-3H2/b24-19+;
InChIKeyCRDCBVJMJCIYBU-UUWMJBOLSA-N
XLogP7.61
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane with MolForge

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Related Compounds

1-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]pyrrolidine-2,5-dione;1,2-dimethylidenecyclopropane
CID 144836742
cyclopentane;2-[4-cyclopentyl-5,5-bis(4-hydroxyphenyl)pent-4-enyl]-3-hydroxy-3H-isoindol-1-one;iron
CID 162301242
(E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal
CID 171622818
2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one
CID 123137184
2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one
CID 129298800
3-hydroxy-2-(2-trimethylsilylethyl)-3H-isoindol-1-one
CID 10658286
2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one
CID 121010627
(3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one
CID 7315757
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 125429867
3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
CID 143664494
3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
CID 4616003
N-benzyl-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 68851424

Frequently Asked Questions

What is the IUPAC name of 2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane?
The IUPAC name of 2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane (CID 144836722) is 2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane.
What is the SMILES notation for 2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane?
The canonical SMILES for 2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane is C=C1C/C1=C\C(CCCCN1C(=O)c2ccccc2C1O)=C(c1ccc(O)cc1)c1ccc(O)cc1.C=C1CC1=C.
What is the InChIKey of 2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane?
The InChIKey is CRDCBVJMJCIYBU-UUWMJBOLSA-N. The full InChI is InChI=1S/C31H29NO4.C5H6/c1-20-18-24(20)19-23(6-4-5-17-32-30(35)27-7-2-3-8-28(27)31(32)36)29(21-9-13-25(33)14-10-21)22-11-15-26(34)16-12-22;1-4-3-5(4)2/h2-3,7-16,19,30,33-35H,1,4-6,17-18H2;1-3H2/b24-19+;.
What are the key properties of 2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane?
2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane has a molecular weight of 545.68 g/mol, XLogP of 7.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6-bis(4-hydroxyphenyl)-5-[(E)-(2-methylidenecyclopropylidene)methyl]hex-5-enyl]-3-hydroxy-3H-isoindol-1-one;1,2-dimethylidenecyclopropane is sourced from PubChem (CID 144836722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).