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

C38H40N2O4 — CID 90997063

IUPAC[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESC=C(C)c1cc(C(=O)N2Cc3ccc(C4(CO)CCNCC4)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H40N2O4/c1-27(2)33-20-34(36(44-25-29-11-7-4-8-12-29)21-35(33)43-24-28-9-5-3-6-10-28)37(42)40-22-30-13-14-32(19-31(30)23-40)38(26-41)15-17-39-18-16-38/h3-14,19-21,39,41H,1,15-18,22-26H2,2H3
InChIKeyYMAWIXNTDVPVOA-UHFFFAOYSA-N
MW588.75 g/mol
LogP6.65
Rot. Bonds10

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

[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 90997063) has the molecular formula C38H40N2O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID90997063
Molecular FormulaC38H40N2O4
Molecular Weight588.75 g/mol
Exact Mass588.30
IUPAC Name[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESC=C(C)c1cc(C(=O)N2Cc3ccc(C4(CO)CCNCC4)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H40N2O4/c1-27(2)33-20-34(36(44-25-29-11-7-4-8-12-29)21-35(33)43-24-28-9-5-3-6-10-28)37(42)40-22-30-13-14-32(19-31(30)23-40)38(26-41)15-17-39-18-16-38/h3-14,19-21,39,41H,1,15-18,22-26H2,2H3
InChIKeyYMAWIXNTDVPVOA-UHFFFAOYSA-N
XLogP6.65
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[2,4-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]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 46915346
cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate
CID 123657596
2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde
CID 86686420
methyl 2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 46914878
[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
CID 159783229
[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone
CID 66672501
[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46914879
2,4-bis(phenylmethoxy)-1-prop-1-en-2-ylbenzene
CID 24773359
2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 178031044
2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 166486107

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone (CID 90997063) is [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone is C=C(C)c1cc(C(=O)N2Cc3ccc(C4(CO)CCNCC4)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is YMAWIXNTDVPVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O4/c1-27(2)33-20-34(36(44-25-29-11-7-4-8-12-29)21-35(33)43-24-28-9-5-3-6-10-28)37(42)40-22-30-13-14-32(19-31(30)23-40)38(26-41)15-17-39-18-16-38/h3-14,19-21,39,41H,1,15-18,22-26H2,2H3.
What are the key properties of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone?
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 588.75 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 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]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 90997063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).