4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol

C33H41NO4 — CID 54205379

IUPAC4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol
SMILESCCCCCOc1ccc2c(O)n(CCc3ccc(OCc4ccccc4)cc3)cc2c1OCCCCC
InChIInChI=1S/C33H41NO4/c1-3-5-10-22-36-31-19-18-29-30(32(31)37-23-11-6-4-2)24-34(33(29)35)21-20-26-14-16-28(17-15-26)38-25-27-12-8-7-9-13-27/h7-9,12-19,24,35H,3-6,10-11,20-23,25H2,1-2H3
InChIKeyPSCZZRHGDXMOID-UHFFFAOYSA-N
MW515.69 g/mol
LogP8.31
Rot. Bonds16

About 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol

4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol (PubChem CID 54205379) has the molecular formula C33H41NO4 and a molecular weight of 515.69 g/mol. Its IUPAC name is 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol.

Molecular Properties

Compound Name4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol
PubChem CID54205379
Molecular FormulaC33H41NO4
Molecular Weight515.69 g/mol
Exact Mass515.30
IUPAC Name4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol
SMILESCCCCCOc1ccc2c(O)n(CCc3ccc(OCc4ccccc4)cc3)cc2c1OCCCCC
InChIInChI=1S/C33H41NO4/c1-3-5-10-22-36-31-19-18-29-30(32(31)37-23-11-6-4-2)24-34(33(29)35)21-20-26-14-16-28(17-15-26)38-25-27-12-8-7-9-13-27/h7-9,12-19,24,35H,3-6,10-11,20-23,25H2,1-2H3
InChIKeyPSCZZRHGDXMOID-UHFFFAOYSA-N
XLogP8.31
TPSA52.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[9-Methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol
CID 44817592
3-[2-[(17-Methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethyl]phenol bromide
CID 57399284
4-[4-(3,4-Dihydroxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]benzene-1,2-diol
CID 137635266
4-[4-(3,4-Dihydroxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-3-yl]benzene-1,2-diol
CID 137635456
2-[4-[8-(16,17-Dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
CID 162659061
13-Ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
CID 44572130
4-[9-Methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol
CID 44817591
4-[8,9-Dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
CID 44817655
4-[8,9-Dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
CID 44817657
4-[4-(3,4-Dihydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]benzene-1,2-diol
CID 137646991
2-[4-[3-(16,17-Dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
CID 162646373
2-[4-[5-(16,17-Dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
CID 162653201

Frequently Asked Questions

What is the IUPAC name of 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol?
The IUPAC name of 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol (CID 54205379) is 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol.
What is the SMILES notation for 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol?
The canonical SMILES for 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol is CCCCCOc1ccc2c(O)n(CCc3ccc(OCc4ccccc4)cc3)cc2c1OCCCCC.
What is the InChIKey of 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol?
The InChIKey is PSCZZRHGDXMOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO4/c1-3-5-10-22-36-31-19-18-29-30(32(31)37-23-11-6-4-2)24-34(33(29)35)21-20-26-14-16-28(17-15-26)38-25-27-12-8-7-9-13-27/h7-9,12-19,24,35H,3-6,10-11,20-23,25H2,1-2H3.
What are the key properties of 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol?
4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol has a molecular weight of 515.69 g/mol, XLogP of 8.31, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol is sourced from PubChem (CID 54205379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).