8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane

C22H35NO4 — CID 142170897

IUPAC8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane
SMILESCC.CCCc1cc(=O)oc2c(C(C)N)c(OC(C)C)cc(OC(C)C)c12
InChIInChI=1S/C20H29NO4.C2H6/c1-7-8-14-9-17(22)25-20-18(13(6)21)15(23-11(2)3)10-16(19(14)20)24-12(4)5;1-2/h9-13H,7-8,21H2,1-6H3;1-2H3
InChIKeyVOPULJHYPZHYJW-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.37
Rot. Bonds7

About 8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane

8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane (PubChem CID 142170897) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane.

Molecular Properties

Compound Name8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane
PubChem CID142170897
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane
SMILESCC.CCCc1cc(=O)oc2c(C(C)N)c(OC(C)C)cc(OC(C)C)c12
InChIInChI=1S/C20H29NO4.C2H6/c1-7-8-14-9-17(22)25-20-18(13(6)21)15(23-11(2)3)10-16(19(14)20)24-12(4)5;1-2/h9-13H,7-8,21H2,1-6H3;1-2H3
InChIKeyVOPULJHYPZHYJW-UHFFFAOYSA-N
XLogP5.37
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one
CID 5275315
8-(1-aminopropyl)-5,7-dimethoxy-4-propylchromen-2-one
CID 5270980
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
7-hydroxy-5-(3-methylbut-3-en-2-yloxy)-4-propylchromen-2-one
CID 154723125
5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one
CID 5468947
7-hydroxy-8-propan-2-yl-4-propylchromen-2-one
CID 89426551
8-methoxy-4-propylchromen-2-one
CID 42602895
3-propan-2-yloxy-4-propylphenol
CID 20571185
ethane;5-hydroxy-4-propylchromen-2-one
CID 142017980
2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]propanoic acid
CID 3664519
5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
CID 16746410
3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid
CID 71949437

Frequently Asked Questions

What is the IUPAC name of 8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane?
The IUPAC name of 8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane (CID 142170897) is 8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane.
What is the SMILES notation for 8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane?
The canonical SMILES for 8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane is CC.CCCc1cc(=O)oc2c(C(C)N)c(OC(C)C)cc(OC(C)C)c12.
What is the InChIKey of 8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane?
The InChIKey is VOPULJHYPZHYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4.C2H6/c1-7-8-14-9-17(22)25-20-18(13(6)21)15(23-11(2)3)10-16(19(14)20)24-12(4)5;1-2/h9-13H,7-8,21H2,1-6H3;1-2H3.
What are the key properties of 8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane?
8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane has a molecular weight of 377.53 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane is sourced from PubChem (CID 142170897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).