2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide

C24H29N3O5 — CID 4868788

IUPAC2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3
InChIInChI=1S/C24H29N3O5/c1-4-16-12-21(29)31-23-17-6-7-24(2,3)32-18(17)13-19(22(16)23)30-14-20(28)26-8-5-10-27-11-9-25-15-27/h9,11-13,15H,4-8,10,14H2,1-3H3,(H,26,28)
InChIKeySQWWOLPKBDNQLV-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.24
Rot. Bonds8

About 2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide

2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 4868788) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID4868788
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3
InChIInChI=1S/C24H29N3O5/c1-4-16-12-21(29)31-23-17-6-7-24(2,3)32-18(17)13-19(22(16)23)30-14-20(28)26-8-5-10-27-11-9-25-15-27/h9,11-13,15H,4-8,10,14H2,1-3H3,(H,26,28)
InChIKeySQWWOLPKBDNQLV-UHFFFAOYSA-N
XLogP3.24
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-Imidazol-1-ylmethyl)-7-methoxy-4-phenyl-2H-chromen-2-one
CID 11739060
N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide
CID 4837635
N-(3-(1H-imidazol-1-yl)propyl)-2-((4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl)oxy)acetamide
CID 4837834
N-(3-(1H-imidazol-1-yl)propyl)-2-((2-oxo-4-phenyl-2H-chromen-7-yl)oxy)propanamide
CID 4839553
N-(3-(1H-imidazol-1-yl)propyl)-2-((8,8-dimethyl-2-oxo-4-propyl-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetamide
CID 4868928
2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[3-(1H-imidazol-1-yl)propyl]acetamide
CID 4870750
N-(3-(1H-imidazol-1-yl)propyl)-2-((6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)propanamide
CID 4902437
2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[3-(1H-imidazol-1-yl)propyl]acetamide
CID 4903562
N-(3-(1H-imidazol-1-yl)propyl)-2-((2-oxo-4-propyl-2H-chromen-7-yl)oxy)acetamide
CID 4904099
N-(3-(1H-imidazol-1-yl)propyl)-2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamide
CID 4904978
N-(3-(1H-imidazol-1-yl)propyl)-2-((6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)acetamide
CID 4906082
N-(3-(1H-imidazol-1-yl)propyl)-2-((3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy)acetamide
CID 4906971

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide (CID 4868788) is 2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide is CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3.
What is the InChIKey of 2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is SQWWOLPKBDNQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-4-16-12-21(29)31-23-17-6-7-24(2,3)32-18(17)13-19(22(16)23)30-14-20(28)26-8-5-10-27-11-9-25-15-27/h9,11-13,15H,4-8,10,14H2,1-3H3,(H,26,28).
What are the key properties of 2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 439.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 4868788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).