(3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate

C20H25NO6 — CID 10090860

IUPAC(3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate
SMILESCCCCCC(C)Oc1cc(OC(C)=O)c2c(N)c(C(C)=O)c(=O)oc2c1
InChIInChI=1S/C20H25NO6/c1-5-6-7-8-11(2)25-14-9-15(26-13(4)23)18-16(10-14)27-20(24)17(12(3)22)19(18)21/h9-11H,5-8,21H2,1-4H3
InChIKeyDFZCPQUBTBEUQP-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.85
Rot. Bonds8

About (3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate

(3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate (PubChem CID 10090860) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate.

Molecular Properties

Compound Name(3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate
PubChem CID10090860
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate
SMILESCCCCCC(C)Oc1cc(OC(C)=O)c2c(N)c(C(C)=O)c(=O)oc2c1
InChIInChI=1S/C20H25NO6/c1-5-6-7-8-11(2)25-14-9-15(26-13(4)23)18-16(10-14)27-20(24)17(12(3)22)19(18)21/h9-11H,5-8,21H2,1-4H3
InChIKeyDFZCPQUBTBEUQP-UHFFFAOYSA-N
XLogP3.85
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.85
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 10066105
2,6-difluoro-4-octan-2-yloxybenzoic acid
CID 123753531
3-heptan-2-yloxyaniline
CID 91558266
(5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate
CID 13167346
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
1-(4-bromo-2-octan-2-yloxyphenyl)ethanone
CID 82972449
5-octan-2-yloxy-2-benzofuran-1,3-dione
CID 139672259
(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate
CID 854332
5,7-dimethoxy-3-(4-tetradecan-6-ylbenzoyl)chromen-2-one
CID 167410093
4-amino-3-octan-2-yloxybenzamide
CID 63356712
4-heptan-2-yloxybenzenethiol
CID 19843806
2-nitro-4-octan-2-yloxyphenol
CID 22922931

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate?
The IUPAC name of (3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate (CID 10090860) is (3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate.
What is the SMILES notation for (3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate?
The canonical SMILES for (3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate is CCCCCC(C)Oc1cc(OC(C)=O)c2c(N)c(C(C)=O)c(=O)oc2c1.
What is the InChIKey of (3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate?
The InChIKey is DFZCPQUBTBEUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-5-6-7-8-11(2)25-14-9-15(26-13(4)23)18-16(10-14)27-20(24)17(12(3)22)19(18)21/h9-11H,5-8,21H2,1-4H3.
What are the key properties of (3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate?
(3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate has a molecular weight of 375.42 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-amino-7-heptan-2-yloxy-2-oxochromen-5-yl) acetate is sourced from PubChem (CID 10090860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).