2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione

C40H48N2O4 — CID 139781822

IUPAC2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione
SMILESCCCCCCCCOc1ccc(-c2cc(=O)c3cc4[nH]c(-c5ccc(OCCCCCCCC)cc5)cc(=O)c4cc3[nH]2)cc1
InChIInChI=1S/C40H48N2O4/c1-3-5-7-9-11-13-23-45-31-19-15-29(16-20-31)35-27-39(43)33-26-38-34(25-37(33)41-35)40(44)28-36(42-38)30-17-21-32(22-18-30)46-24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3,(H,41,43)(H,42,44)
InChIKeyDCZKNBDXXBYKFW-UHFFFAOYSA-N
MW620.83 g/mol
LogP10.18
Rot. Bonds18

About 2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione

2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione (PubChem CID 139781822) has the molecular formula C40H48N2O4 and a molecular weight of 620.83 g/mol. Its IUPAC name is 2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione.

Molecular Properties

Compound Name2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione
PubChem CID139781822
Molecular FormulaC40H48N2O4
Molecular Weight620.83 g/mol
Exact Mass620.36
IUPAC Name2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione
SMILESCCCCCCCCOc1ccc(-c2cc(=O)c3cc4[nH]c(-c5ccc(OCCCCCCCC)cc5)cc(=O)c4cc3[nH]2)cc1
InChIInChI=1S/C40H48N2O4/c1-3-5-7-9-11-13-23-45-31-19-15-29(16-20-31)35-27-39(43)33-26-38-34(25-37(33)41-35)40(44)28-36(42-38)30-17-21-32(22-18-30)46-24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3,(H,41,43)(H,42,44)
InChIKeyDCZKNBDXXBYKFW-UHFFFAOYSA-N
XLogP10.18
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione with MolForge

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Related Compounds

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CID 122385356
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CID 10700210
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CID 22676996

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione?
The IUPAC name of 2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione (CID 139781822) is 2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione.
What is the SMILES notation for 2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione?
The canonical SMILES for 2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione is CCCCCCCCOc1ccc(-c2cc(=O)c3cc4[nH]c(-c5ccc(OCCCCCCCC)cc5)cc(=O)c4cc3[nH]2)cc1.
What is the InChIKey of 2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione?
The InChIKey is DCZKNBDXXBYKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O4/c1-3-5-7-9-11-13-23-45-31-19-15-29(16-20-31)35-27-39(43)33-26-38-34(25-37(33)41-35)40(44)28-36(42-38)30-17-21-32(22-18-30)46-24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3,(H,41,43)(H,42,44).
What are the key properties of 2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione?
2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione has a molecular weight of 620.83 g/mol, XLogP of 10.18, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione is sourced from PubChem (CID 139781822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).