4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

C22H23NO4 — CID 165012570

IUPAC4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
SMILESCOCCCCc1ccc2c(ccc3onc(C4CCC(=O)CC4=O)c32)c1
InChIInChI=1S/C22H23NO4/c1-26-11-3-2-4-14-5-8-17-15(12-14)6-10-20-21(17)22(23-27-20)18-9-7-16(24)13-19(18)25/h5-6,8,10,12,18H,2-4,7,9,11,13H2,1H3
InChIKeyKFWVZGZHYCTUDP-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.36
Rot. Bonds6

About 4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (PubChem CID 165012570) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
PubChem CID165012570
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
SMILESCOCCCCc1ccc2c(ccc3onc(C4CCC(=O)CC4=O)c32)c1
InChIInChI=1S/C22H23NO4/c1-26-11-3-2-4-14-5-8-17-15(12-14)6-10-20-21(17)22(23-27-20)18-9-7-16(24)13-19(18)25/h5-6,8,10,12,18H,2-4,7,9,11,13H2,1H3
InChIKeyKFWVZGZHYCTUDP-UHFFFAOYSA-N
XLogP4.36
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (CID 165012570) is 4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is COCCCCc1ccc2c(ccc3onc(C4CCC(=O)CC4=O)c32)c1.
What is the InChIKey of 4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
The InChIKey is KFWVZGZHYCTUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-26-11-3-2-4-14-5-8-17-15(12-14)6-10-20-21(17)22(23-27-20)18-9-7-16(24)13-19(18)25/h5-6,8,10,12,18H,2-4,7,9,11,13H2,1H3.
What are the key properties of 4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione has a molecular weight of 365.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 165012570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).