3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one

C29H38N2O5 — CID 70252819

IUPAC3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
SMILESCC(C)=CCC/C(C)=C/COc1c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C29H38N2O5/c1-20(2)9-7-11-22(5)15-17-35-27-25-14-13-24(31(33)34)19-26(25)30-29(32)28(27)36-18-16-23(6)12-8-10-21(3)4/h9-10,13-16,19H,7-8,11-12,17-18H2,1-6H3,(H,30,32)/b22-15+,23-16+
InChIKeyBZHFPJCJNXKTGB-QAOSGDJLSA-N
MW494.63 g/mol
LogP7.58
Rot. Bonds13

About 3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one

3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one (PubChem CID 70252819) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is 3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one.

Molecular Properties

Compound Name3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
PubChem CID70252819
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
SMILESCC(C)=CCC/C(C)=C/COc1c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C29H38N2O5/c1-20(2)9-7-11-22(5)15-17-35-27-25-14-13-24(31(33)34)19-26(25)30-29(32)28(27)36-18-16-23(6)12-8-10-21(3)4/h9-10,13-16,19H,7-8,11-12,17-18H2,1-6H3,(H,30,32)/b22-15+,23-16+
InChIKeyBZHFPJCJNXKTGB-QAOSGDJLSA-N
XLogP7.58
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one?
The IUPAC name of 3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one (CID 70252819) is 3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one.
What is the SMILES notation for 3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one?
The canonical SMILES for 3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one is CC(C)=CCC/C(C)=C/COc1c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of 3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one?
The InChIKey is BZHFPJCJNXKTGB-QAOSGDJLSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-20(2)9-7-11-22(5)15-17-35-27-25-14-13-24(31(33)34)19-26(25)30-29(32)28(27)36-18-16-23(6)12-8-10-21(3)4/h9-10,13-16,19H,7-8,11-12,17-18H2,1-6H3,(H,30,32)/b22-15+,23-16+.
What are the key properties of 3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one?
3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one has a molecular weight of 494.63 g/mol, XLogP of 7.58, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one is sourced from PubChem (CID 70252819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).