5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol

C29H33NO4 — CID 54137106

IUPAC5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol
SMILESCCCCCOc1c(OC)ccc2c(O)n(CCc3ccc(OCc4ccccc4)cc3)cc12
InChIInChI=1S/C29H33NO4/c1-3-4-8-19-33-28-26-20-30(29(31)25(26)15-16-27(28)32-2)18-17-22-11-13-24(14-12-22)34-21-23-9-6-5-7-10-23/h5-7,9-16,20,31H,3-4,8,17-19,21H2,1-2H3
InChIKeyNYMQFNLCEKVLJZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.75
Rot. Bonds12

About 5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol

5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol (PubChem CID 54137106) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol.

Molecular Properties

Compound Name5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol
PubChem CID54137106
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol
SMILESCCCCCOc1c(OC)ccc2c(O)n(CCc3ccc(OCc4ccccc4)cc3)cc12
InChIInChI=1S/C29H33NO4/c1-3-4-8-19-33-28-26-20-30(29(31)25(26)15-16-27(28)32-2)18-17-22-11-13-24(14-12-22)34-21-23-9-6-5-7-10-23/h5-7,9-16,20,31H,3-4,8,17-19,21H2,1-2H3
InChIKeyNYMQFNLCEKVLJZ-UHFFFAOYSA-N
XLogP6.75
TPSA52.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.75
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-methoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718194
1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030436
1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030434
methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 174538245
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one
CID 19363480
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
2-(4-phenylmethoxyphenyl)ethyl butanoate
CID 67494063
phenoxymethylbenzene;tetradecane
CID 175006528
1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396
4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139718526

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol?
The IUPAC name of 5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol (CID 54137106) is 5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol.
What is the SMILES notation for 5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol?
The canonical SMILES for 5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol is CCCCCOc1c(OC)ccc2c(O)n(CCc3ccc(OCc4ccccc4)cc3)cc12.
What is the InChIKey of 5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol?
The InChIKey is NYMQFNLCEKVLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-3-4-8-19-33-28-26-20-30(29(31)25(26)15-16-27(28)32-2)18-17-22-11-13-24(14-12-22)34-21-23-9-6-5-7-10-23/h5-7,9-16,20,31H,3-4,8,17-19,21H2,1-2H3.
What are the key properties of 5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol?
5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol has a molecular weight of 459.59 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol is sourced from PubChem (CID 54137106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).