4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione

C30H25NO5 — CID 68886654

IUPAC4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(C(O)(c2ccccc2)c2ccc(OCCc3cccc4c3C(=O)NC4=O)cc2)cc1
InChIInChI=1S/C30H25NO5/c1-35-24-14-10-22(11-15-24)30(34,21-7-3-2-4-8-21)23-12-16-25(17-13-23)36-19-18-20-6-5-9-26-27(20)29(33)31-28(26)32/h2-17,34H,18-19H2,1H3,(H,31,32,33)
InChIKeyQGDQXRICBNNBKY-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.48
Rot. Bonds8

About 4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione

4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione (PubChem CID 68886654) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is 4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione
PubChem CID68886654
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(C(O)(c2ccccc2)c2ccc(OCCc3cccc4c3C(=O)NC4=O)cc2)cc1
InChIInChI=1S/C30H25NO5/c1-35-24-14-10-22(11-15-24)30(34,21-7-3-2-4-8-21)23-12-16-25(17-13-23)36-19-18-20-6-5-9-26-27(20)29(33)31-28(26)32/h2-17,34H,18-19H2,1H3,(H,31,32,33)
InChIKeyQGDQXRICBNNBKY-UHFFFAOYSA-N
XLogP4.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione (CID 68886654) is 4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione is COc1ccc(C(O)(c2ccccc2)c2ccc(OCCc3cccc4c3C(=O)NC4=O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione?
The InChIKey is QGDQXRICBNNBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO5/c1-35-24-14-10-22(11-15-24)30(34,21-7-3-2-4-8-21)23-12-16-25(17-13-23)36-19-18-20-6-5-9-26-27(20)29(33)31-28(26)32/h2-17,34H,18-19H2,1H3,(H,31,32,33).
What are the key properties of 4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione?
4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione has a molecular weight of 479.53 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 68886654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).