(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate

C25H27NO5 — CID 55379892

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
SMILESCc1cc2oc(=O)cc(COC(=O)CC(C)NC(=O)c3ccccc3)c2cc1C(C)C
InChIInChI=1S/C25H27NO5/c1-15(2)20-13-21-19(12-24(28)31-22(21)10-16(20)3)14-30-23(27)11-17(4)26-25(29)18-8-6-5-7-9-18/h5-10,12-13,15,17H,11,14H2,1-4H3,(H,26,29)
InChIKeyQMJUQEREKBRLSA-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.48
Rot. Bonds7

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate (PubChem CID 55379892) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
PubChem CID55379892
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
SMILESCc1cc2oc(=O)cc(COC(=O)CC(C)NC(=O)c3ccccc3)c2cc1C(C)C
InChIInChI=1S/C25H27NO5/c1-15(2)20-13-21-19(12-24(28)31-22(21)10-16(20)3)14-30-23(27)11-17(4)26-25(29)18-8-6-5-7-9-18/h5-10,12-13,15,17H,11,14H2,1-4H3,(H,26,29)
InChIKeyQMJUQEREKBRLSA-UHFFFAOYSA-N
XLogP4.48
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.48
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-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate
CID 55884948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 35835269
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18280215
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872158
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3926946
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853760
(6,7-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132701

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate (CID 55379892) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate is Cc1cc2oc(=O)cc(COC(=O)CC(C)NC(=O)c3ccccc3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate?
The InChIKey is QMJUQEREKBRLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-15(2)20-13-21-19(12-24(28)31-22(21)10-16(20)3)14-30-23(27)11-17(4)26-25(29)18-8-6-5-7-9-18/h5-10,12-13,15,17H,11,14H2,1-4H3,(H,26,29).
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate has a molecular weight of 421.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate is sourced from PubChem (CID 55379892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).