1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one

C23H32N2O5 — CID 70251863

IUPAC1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OC(C)C)c(=O)n(CCCCCC)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C23H32N2O5/c1-6-9-10-11-14-24-20-15-17(25(27)28)12-13-19(20)21(30-18(7-2)8-3)22(23(24)26)29-16(4)5/h7,12-13,15-16H,6,8-11,14H2,1-5H3
InChIKeyJWRMXSZYVJUBHT-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.97
Rot. Bonds11

About 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one

1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one (PubChem CID 70251863) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one.

Molecular Properties

Compound Name1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one
PubChem CID70251863
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OC(C)C)c(=O)n(CCCCCC)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C23H32N2O5/c1-6-9-10-11-14-24-20-15-17(25(27)28)12-13-19(20)21(30-18(7-2)8-3)22(23(24)26)29-16(4)5/h7,12-13,15-16H,6,8-11,14H2,1-5H3
InChIKeyJWRMXSZYVJUBHT-UHFFFAOYSA-N
XLogP5.97
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one?
The IUPAC name of 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one (CID 70251863) is 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one.
What is the SMILES notation for 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one?
The canonical SMILES for 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one is CC=C(CC)Oc1c(OC(C)C)c(=O)n(CCCCCC)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one?
The InChIKey is JWRMXSZYVJUBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-6-9-10-11-14-24-20-15-17(25(27)28)12-13-19(20)21(30-18(7-2)8-3)22(23(24)26)29-16(4)5/h7,12-13,15-16H,6,8-11,14H2,1-5H3.
What are the key properties of 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one?
1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one has a molecular weight of 416.52 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one is sourced from PubChem (CID 70251863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).