4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid

C22H18N2O6 — CID 118037871

IUPAC4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2ccc3cc(-c4nc5ccccc5o4)c(=O)oc3c2)CC1
InChIInChI=1S/C22H18N2O6/c25-21-16(20-23-17-3-1-2-4-18(17)29-20)11-13-5-6-15(12-19(13)30-21)28-14-7-9-24(10-8-14)22(26)27/h1-6,11-12,14H,7-10H2,(H,26,27)
InChIKeyKTNDQRWEQIWPOZ-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.12
Rot. Bonds3

About 4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid

4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid (PubChem CID 118037871) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid
PubChem CID118037871
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2ccc3cc(-c4nc5ccccc5o4)c(=O)oc3c2)CC1
InChIInChI=1S/C22H18N2O6/c25-21-16(20-23-17-3-1-2-4-18(17)29-20)11-13-5-6-15(12-19(13)30-21)28-14-7-9-24(10-8-14)22(26)27/h1-6,11-12,14H,7-10H2,(H,26,27)
InChIKeyKTNDQRWEQIWPOZ-UHFFFAOYSA-N
XLogP4.12
TPSA106.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid (CID 118037871) is 4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid is O=C(O)N1CCC(Oc2ccc3cc(-c4nc5ccccc5o4)c(=O)oc3c2)CC1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is KTNDQRWEQIWPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-21-16(20-23-17-3-1-2-4-18(17)29-20)11-13-5-6-15(12-19(13)30-21)28-14-7-9-24(10-8-14)22(26)27/h1-6,11-12,14H,7-10H2,(H,26,27).
What are the key properties of 4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid?
4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 406.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 118037871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).