(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate

C23H23NO5 — CID 7132686

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCc1cc(=O)oc2c(C)c(C)ccc12)c1ccccc1
InChIInChI=1S/C23H23NO5/c1-14-9-10-19-18(11-22(27)29-23(19)15(14)2)13-28-21(26)12-20(24-16(3)25)17-7-5-4-6-8-17/h4-11,20H,12-13H2,1-3H3,(H,24,25)/t20-/m1/s1
InChIKeyPRWMUEODFSEWBT-HXUWFJFHSA-N
MW393.44 g/mol
LogP3.72
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate (PubChem CID 7132686) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
PubChem CID7132686
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCc1cc(=O)oc2c(C)c(C)ccc12)c1ccccc1
InChIInChI=1S/C23H23NO5/c1-14-9-10-19-18(11-22(27)29-23(19)15(14)2)13-28-21(26)12-20(24-16(3)25)17-7-5-4-6-8-17/h4-11,20H,12-13H2,1-3H3,(H,24,25)/t20-/m1/s1
InChIKeyPRWMUEODFSEWBT-HXUWFJFHSA-N
XLogP3.72
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.72
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

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-acetamido-3-phenylpropanoate
CID 42898434
(6,7-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132701
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325826
(7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 30793302
(7-hydroxy-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 30793303
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55928648
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(2-ethoxyphenoxy)butanoate
CID 7147642
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate (CID 7132686) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@H](CC(=O)OCc1cc(=O)oc2c(C)c(C)ccc12)c1ccccc1.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate?
The InChIKey is PRWMUEODFSEWBT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23NO5/c1-14-9-10-19-18(11-22(27)29-23(19)15(14)2)13-28-21(26)12-20(24-16(3)25)17-7-5-4-6-8-17/h4-11,20H,12-13H2,1-3H3,(H,24,25)/t20-/m1/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate has a molecular weight of 393.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).