2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide

C22H27NO5 — CID 155563211

IUPAC2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide
SMILESCCCCCN(C)C(=O)COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
InChIInChI=1S/C22H27NO5/c1-5-6-7-12-23(4)18(24)14-26-17-13-15-8-9-19(25)27-20(15)16-10-11-22(2,3)28-21(16)17/h8-11,13H,5-7,12,14H2,1-4H3
InChIKeyCIZCLRKDNWAISZ-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.00
Rot. Bonds7

About 2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide

2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide (PubChem CID 155563211) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide.

Molecular Properties

Compound Name2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide
PubChem CID155563211
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide
SMILESCCCCCN(C)C(=O)COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
InChIInChI=1S/C22H27NO5/c1-5-6-7-12-23(4)18(24)14-26-17-13-15-8-9-19(25)27-20(15)16-10-11-22(2,3)28-21(16)17/h8-11,13H,5-7,12,14H2,1-4H3
InChIKeyCIZCLRKDNWAISZ-UHFFFAOYSA-N
XLogP4.00
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide?
The IUPAC name of 2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide (CID 155563211) is 2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide.
What is the SMILES notation for 2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide?
The canonical SMILES for 2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide is CCCCCN(C)C(=O)COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2.
What is the InChIKey of 2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide?
The InChIKey is CIZCLRKDNWAISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-6-7-12-23(4)18(24)14-26-17-13-15-8-9-19(25)27-20(15)16-10-11-22(2,3)28-21(16)17/h8-11,13H,5-7,12,14H2,1-4H3.
What are the key properties of 2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide?
2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide has a molecular weight of 385.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,8-dimethyl-2-oxopyrano[2,3-f]chromen-6-yl)oxy-N-methyl-N-pentylacetamide is sourced from PubChem (CID 155563211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).