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

C24H25NO6 — CID 55884948

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate
SMILESCc1cc2oc(=O)cc(COC(=O)C(CO)NC(=O)c3ccccc3)c2cc1C(C)C
InChIInChI=1S/C24H25NO6/c1-14(2)18-11-19-17(10-22(27)31-21(19)9-15(18)3)13-30-24(29)20(12-26)25-23(28)16-7-5-4-6-8-16/h4-11,14,20,26H,12-13H2,1-3H3,(H,25,28)
InChIKeyUPEXLZZPCXPZPY-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.06
Rot. Bonds7

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

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate (PubChem CID 55884948) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate
PubChem CID55884948
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate
SMILESCc1cc2oc(=O)cc(COC(=O)C(CO)NC(=O)c3ccccc3)c2cc1C(C)C
InChIInChI=1S/C24H25NO6/c1-14(2)18-11-19-17(10-22(27)31-21(19)9-15(18)3)13-30-24(29)20(12-26)25-23(28)16-7-5-4-6-8-16/h4-11,14,20,26H,12-13H2,1-3H3,(H,25,28)
InChIKeyUPEXLZZPCXPZPY-UHFFFAOYSA-N
XLogP3.06
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-benzamidobutanoate
CID 55379892
(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 2-[(3-nitrobenzoyl)amino]acetate
CID 35835269
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563990
(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 3,4-dichlorobenzoate
CID 5026475
(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 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 3495143
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 5039598

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate (CID 55884948) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate is Cc1cc2oc(=O)cc(COC(=O)C(CO)NC(=O)c3ccccc3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate?
The InChIKey is UPEXLZZPCXPZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-14(2)18-11-19-17(10-22(27)31-21(19)9-15(18)3)13-30-24(29)20(12-26)25-23(28)16-7-5-4-6-8-16/h4-11,14,20,26H,12-13H2,1-3H3,(H,25,28).
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate has a molecular weight of 423.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate is sourced from PubChem (CID 55884948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).