[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone

C36H38N2O4 — CID 46915346

IUPAC[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
SMILESC=C(C)c1cc(C(=O)N2Cc3cccc(OCCN(C)C)c3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C36H38N2O4/c1-26(2)30-20-31(36(39)38-22-29-16-11-17-33(32(29)23-38)40-19-18-37(3)4)35(42-25-28-14-9-6-10-15-28)21-34(30)41-24-27-12-7-5-8-13-27/h5-17,20-21H,1,18-19,22-25H2,2-4H3
InChIKeyQISYWNBFFGUVJA-UHFFFAOYSA-N
MW562.71 g/mol
LogP6.97
Rot. Bonds12

About [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone

[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 46915346) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID46915346
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Name[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
SMILESC=C(C)c1cc(C(=O)N2Cc3cccc(OCCN(C)C)c3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C36H38N2O4/c1-26(2)30-20-31(36(39)38-22-29-16-11-17-33(32(29)23-38)40-19-18-37(3)4)35(42-25-28-14-9-6-10-15-28)21-34(30)41-24-27-12-7-5-8-13-27/h5-17,20-21H,1,18-19,22-25H2,2-4H3
InChIKeyQISYWNBFFGUVJA-UHFFFAOYSA-N
XLogP6.97
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 46915921
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 46915491
2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde
CID 86686420
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 90997063
[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
CID 159783229
cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate
CID 123657596
4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid
CID 123719147
2,4-bis(phenylmethoxy)-1-prop-1-en-2-ylbenzene
CID 24773359
methyl 2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 46914878
[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46914879
3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile
CID 166486123
tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 166485944

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone (CID 46915346) is [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone is C=C(C)c1cc(C(=O)N2Cc3cccc(OCCN(C)C)c3C2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is QISYWNBFFGUVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-26(2)30-20-31(36(39)38-22-29-16-11-17-33(32(29)23-38)40-19-18-37(3)4)35(42-25-28-14-9-6-10-15-28)21-34(30)41-24-27-12-7-5-8-13-27/h5-17,20-21H,1,18-19,22-25H2,2-4H3.
What are the key properties of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 562.71 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 46915346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).