2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide

C24H31NO5 — CID 95369830

IUPAC2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide
SMILESC=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H]3CCOC(C)(C)C3)c(=O)oc2c1C
InChIInChI=1S/C24H31NO5/c1-14(2)13-28-20-8-7-18-15(3)19(23(27)30-22(18)16(20)4)11-21(26)25-17-9-10-29-24(5,6)12-17/h7-8,17H,1,9-13H2,2-6H3,(H,25,26)/t17-/m1/s1
InChIKeyBVPHKFAPAMLUEL-QGZVFWFLSA-N
MW413.51 g/mol
LogP3.98
Rot. Bonds6

About 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide

2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide (PubChem CID 95369830) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide.

Molecular Properties

Compound Name2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide
PubChem CID95369830
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide
SMILESC=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H]3CCOC(C)(C)C3)c(=O)oc2c1C
InChIInChI=1S/C24H31NO5/c1-14(2)13-28-20-8-7-18-15(3)19(23(27)30-22(18)16(20)4)11-21(26)25-17-9-10-29-24(5,6)12-17/h7-8,17H,1,9-13H2,2-6H3,(H,25,26)/t17-/m1/s1
InChIKeyBVPHKFAPAMLUEL-QGZVFWFLSA-N
XLogP3.98
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide?
The IUPAC name of 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide (CID 95369830) is 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide.
What is the SMILES notation for 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide?
The canonical SMILES for 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide is C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H]3CCOC(C)(C)C3)c(=O)oc2c1C.
What is the InChIKey of 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide?
The InChIKey is BVPHKFAPAMLUEL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31NO5/c1-14(2)13-28-20-8-7-18-15(3)19(23(27)30-22(18)16(20)4)11-21(26)25-17-9-10-29-24(5,6)12-17/h7-8,17H,1,9-13H2,2-6H3,(H,25,26)/t17-/m1/s1.
What are the key properties of 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide?
2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide has a molecular weight of 413.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]acetamide is sourced from PubChem (CID 95369830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).