(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one

C27H25NO6 — CID 10027228

IUPAC(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(CCOCc1ccccc1)/C2=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C27H25NO6/c1-30-23-11-9-20-21(14-19-8-10-22-24(15-19)34-17-33-22)28(27(29)25(20)26(23)31-2)12-13-32-16-18-6-4-3-5-7-18/h3-11,14-15H,12-13,16-17H2,1-2H3/b21-14-
InChIKeyBZYRUYMZSPRGBI-STZFKDTASA-N
MW459.50 g/mol
LogP4.60
Rot. Bonds8

About (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one (PubChem CID 10027228) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one
PubChem CID10027228
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(CCOCc1ccccc1)/C2=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C27H25NO6/c1-30-23-11-9-20-21(14-19-8-10-22-24(15-19)34-17-33-22)28(27(29)25(20)26(23)31-2)12-13-32-16-18-6-4-3-5-7-18/h3-11,14-15H,12-13,16-17H2,1-2H3/b21-14-
InChIKeyBZYRUYMZSPRGBI-STZFKDTASA-N
XLogP4.60
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione
CID 53354868
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxy-8-phenylmethoxychromen-4-one
CID 10550673
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126171217
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
CID 10980664
(4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550084
(5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 10157711
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
CID 99818521
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2887935
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide
CID 2675282
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10874437
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 125429610

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one?
The IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one (CID 10027228) is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one.
What is the SMILES notation for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one?
The canonical SMILES for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one is COc1ccc2c(c1OC)C(=O)N(CCOCc1ccccc1)/C2=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one?
The InChIKey is BZYRUYMZSPRGBI-STZFKDTASA-N. The full InChI is InChI=1S/C27H25NO6/c1-30-23-11-9-20-21(14-19-8-10-22-24(15-19)34-17-33-22)28(27(29)25(20)26(23)31-2)12-13-32-16-18-6-4-3-5-7-18/h3-11,14-15H,12-13,16-17H2,1-2H3/b21-14-.
What are the key properties of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one?
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one has a molecular weight of 459.50 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one is sourced from PubChem (CID 10027228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).