4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol

C33H41NO5 — CID 54166129

IUPAC4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol
SMILESCCCCCOc1ccc2c(O)n(CCc3ccc(OCc4ccccc4)cc3)c(O)c2c1OCCCCC
InChIInChI=1S/C33H41NO5/c1-3-5-10-22-37-29-19-18-28-30(31(29)38-23-11-6-4-2)33(36)34(32(28)35)21-20-25-14-16-27(17-15-25)39-24-26-12-8-7-9-13-26/h7-9,12-19,35-36H,3-6,10-11,20-24H2,1-2H3
InChIKeyORTLXYOEPXYOAV-UHFFFAOYSA-N
MW531.69 g/mol
LogP8.01
Rot. Bonds16

About 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol

4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol (PubChem CID 54166129) has the molecular formula C33H41NO5 and a molecular weight of 531.69 g/mol. Its IUPAC name is 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol.

Molecular Properties

Compound Name4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol
PubChem CID54166129
Molecular FormulaC33H41NO5
Molecular Weight531.69 g/mol
Exact Mass531.30
IUPAC Name4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol
SMILESCCCCCOc1ccc2c(O)n(CCc3ccc(OCc4ccccc4)cc3)c(O)c2c1OCCCCC
InChIInChI=1S/C33H41NO5/c1-3-5-10-22-37-29-19-18-28-30(31(29)38-23-11-6-4-2)33(36)34(32(28)35)21-20-25-14-16-27(17-15-25)39-24-26-12-8-7-9-13-26/h7-9,12-19,35-36H,3-6,10-11,20-24H2,1-2H3
InChIKeyORTLXYOEPXYOAV-UHFFFAOYSA-N
XLogP8.01
TPSA73.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-5-[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol
CID 127043045
[2-(Hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
CID 53320734
4-[9-Methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
CID 44817656
2-Methoxy-5-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
CID 44817683
4-[4-(4-Hydroxyphenyl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137638147
2-Ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 57220806
5,7-Dimethoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90893382
N-(3,4,5-tris(n-dodecane-1-yloxy)benzyl)carbazole
CID 85715308
2-[2-(4-Nitrophenyl)ethyl]-4,5-dipentoxyisoindol-1-ol
CID 53666814
2-[2-[4-(Dimethylamino)phenyl]ethyl]-5-methoxy-4-pentoxyisoindol-1-ol
CID 53773452
3-(3-Ethoxy-4-methoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile
CID 53937042
2-[2-[4-(Dimethylamino)phenyl]ethyl]-4,5-dipentoxyisoindol-1-ol
CID 53993194

Frequently Asked Questions

What is the IUPAC name of 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol?
The IUPAC name of 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol (CID 54166129) is 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol.
What is the SMILES notation for 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol?
The canonical SMILES for 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol is CCCCCOc1ccc2c(O)n(CCc3ccc(OCc4ccccc4)cc3)c(O)c2c1OCCCCC.
What is the InChIKey of 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol?
The InChIKey is ORTLXYOEPXYOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO5/c1-3-5-10-22-37-29-19-18-28-30(31(29)38-23-11-6-4-2)33(36)34(32(28)35)21-20-25-14-16-27(17-15-25)39-24-26-12-8-7-9-13-26/h7-9,12-19,35-36H,3-6,10-11,20-24H2,1-2H3.
What are the key properties of 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol?
4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol has a molecular weight of 531.69 g/mol, XLogP of 8.01, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol is sourced from PubChem (CID 54166129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).