N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide

C25H29NO5 — CID 3791063

IUPACN-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide
SMILESCOc1ccc(NC(=O)C(C)Oc2ccc3c(C)c(CCC(C)C)c(=O)oc3c2)cc1
InChIInChI=1S/C25H29NO5/c1-15(2)6-12-22-16(3)21-13-11-20(14-23(21)31-25(22)28)30-17(4)24(27)26-18-7-9-19(29-5)10-8-18/h7-11,13-15,17H,6,12H2,1-5H3,(H,26,27)
InChIKeyVEEYUETZAPXLOI-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.10
Rot. Bonds8

About N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide

N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide (PubChem CID 3791063) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide
PubChem CID3791063
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC NameN-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide
SMILESCOc1ccc(NC(=O)C(C)Oc2ccc3c(C)c(CCC(C)C)c(=O)oc3c2)cc1
InChIInChI=1S/C25H29NO5/c1-15(2)6-12-22-16(3)21-13-11-20(14-23(21)31-25(22)28)30-17(4)24(27)26-18-7-9-19(29-5)10-8-18/h7-11,13-15,17H,6,12H2,1-5H3,(H,26,27)
InChIKeyVEEYUETZAPXLOI-UHFFFAOYSA-N
XLogP5.10
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide (CID 3791063) is N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide is COc1ccc(NC(=O)C(C)Oc2ccc3c(C)c(CCC(C)C)c(=O)oc3c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide?
The InChIKey is VEEYUETZAPXLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-15(2)6-12-22-16(3)21-13-11-20(14-23(21)31-25(22)28)30-17(4)24(27)26-18-7-9-19(29-5)10-8-18/h7-11,13-15,17H,6,12H2,1-5H3,(H,26,27).
What are the key properties of N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide?
N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide has a molecular weight of 423.51 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxypropanamide is sourced from PubChem (CID 3791063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).