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

C35H35NO5 — CID 46915921

IUPAC[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
SMILESC=C(C)c1cc(C(=O)N2Cc3ccc(OCCOC)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C35H35NO5/c1-25(2)31-19-32(35(37)36-21-28-14-15-30(18-29(28)22-36)39-17-16-38-3)34(41-24-27-12-8-5-9-13-27)20-33(31)40-23-26-10-6-4-7-11-26/h4-15,18-20H,1,16-17,21-24H2,2-3H3
InChIKeyNPJBDGKDYHDPHT-UHFFFAOYSA-N
MW549.67 g/mol
LogP7.06
Rot. Bonds12

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

[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 46915921) has the molecular formula C35H35NO5 and a molecular weight of 549.67 g/mol. Its IUPAC name is [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID46915921
Molecular FormulaC35H35NO5
Molecular Weight549.67 g/mol
Exact Mass549.25
IUPAC Name[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
SMILESC=C(C)c1cc(C(=O)N2Cc3ccc(OCCOC)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C35H35NO5/c1-25(2)31-19-32(35(37)36-21-28-14-15-30(18-29(28)22-36)39-17-16-38-3)34(41-24-27-12-8-5-9-13-27)20-33(31)40-23-26-10-6-4-7-11-26/h4-15,18-20H,1,16-17,21-24H2,2-3H3
InChIKeyNPJBDGKDYHDPHT-UHFFFAOYSA-N
XLogP7.06
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 90997063
[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
methyl 2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 46914878
2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde
CID 86686420
[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
methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 171063622
(2,4-dihydroxy-6-phenylmethoxyphenyl)-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166485894

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone (CID 46915921) is [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone is C=C(C)c1cc(C(=O)N2Cc3ccc(OCCOC)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is NPJBDGKDYHDPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO5/c1-25(2)31-19-32(35(37)36-21-28-14-15-30(18-29(28)22-36)39-17-16-38-3)34(41-24-27-12-8-5-9-13-27)20-33(31)40-23-26-10-6-4-7-11-26/h4-15,18-20H,1,16-17,21-24H2,2-3H3.
What are the key properties of [2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 549.67 g/mol, XLogP of 7.06, 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]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 46915921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).