1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione

C33H38N2O3 — CID 139975988

IUPAC1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCCCN4C(=O)C=CC4=O)cc3)cn2)cc1
InChIInChI=1S/C33H38N2O3/c1-2-3-4-7-10-26-11-13-28(14-12-26)31-20-17-29(25-34-31)27-15-18-30(19-16-27)38-24-9-6-5-8-23-35-32(36)21-22-33(35)37/h11-22,25H,2-10,23-24H2,1H3
InChIKeyBRFSOCXBVWUFSX-UHFFFAOYSA-N
MW510.68 g/mol
LogP7.40
Rot. Bonds15

About 1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione

1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione (PubChem CID 139975988) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione
PubChem CID139975988
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Name1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCCCN4C(=O)C=CC4=O)cc3)cn2)cc1
InChIInChI=1S/C33H38N2O3/c1-2-3-4-7-10-26-11-13-28(14-12-26)31-20-17-29(25-34-31)27-15-18-30(19-16-27)38-24-9-6-5-8-23-35-32(36)21-22-33(35)37/h11-22,25H,2-10,23-24H2,1H3
InChIKeyBRFSOCXBVWUFSX-UHFFFAOYSA-N
XLogP7.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione (CID 139975988) is 1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione is CCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCCCN4C(=O)C=CC4=O)cc3)cn2)cc1.
What is the InChIKey of 1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione?
The InChIKey is BRFSOCXBVWUFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-2-3-4-7-10-26-11-13-28(14-12-26)31-20-17-29(25-34-31)27-15-18-30(19-16-27)38-24-9-6-5-8-23-35-32(36)21-22-33(35)37/h11-22,25H,2-10,23-24H2,1H3.
What are the key properties of 1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione?
1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione has a molecular weight of 510.68 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[6-(4-hexylphenyl)-3-pyridinyl]phenoxy]hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 139975988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).