1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione

C28H35NO6 — CID 162225302

IUPAC1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione
SMILESCC(CCN1C(=O)C=CC1=O)OCC(C)OCCC(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H35NO6/c1-22(15-17-29-26(30)13-14-27(29)31)33-19-23(2)32-18-16-28(34-20-24-9-5-3-6-10-24)35-21-25-11-7-4-8-12-25/h3-14,22-23,28H,15-21H2,1-2H3
InChIKeyZURFETIVQKZGNQ-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.26
Rot. Bonds16

About 1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione

1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione (PubChem CID 162225302) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione
PubChem CID162225302
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione
SMILESCC(CCN1C(=O)C=CC1=O)OCC(C)OCCC(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H35NO6/c1-22(15-17-29-26(30)13-14-27(29)31)33-19-23(2)32-18-16-28(34-20-24-9-5-3-6-10-24)35-21-25-11-7-4-8-12-25/h3-14,22-23,28H,15-21H2,1-2H3
InChIKeyZURFETIVQKZGNQ-UHFFFAOYSA-N
XLogP4.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione (CID 162225302) is 1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione is CC(CCN1C(=O)C=CC1=O)OCC(C)OCCC(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione?
The InChIKey is ZURFETIVQKZGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6/c1-22(15-17-29-26(30)13-14-27(29)31)33-19-23(2)32-18-16-28(34-20-24-9-5-3-6-10-24)35-21-25-11-7-4-8-12-25/h3-14,22-23,28H,15-21H2,1-2H3.
What are the key properties of 1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione?
1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione has a molecular weight of 481.59 g/mol, XLogP of 4.26, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3,3-bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione is sourced from PubChem (CID 162225302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).