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

C25H26N2O7 — CID 5001156

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2cc1C(C)C
InChIInChI=1S/C25H26N2O7/c1-15(2)19-13-20-18(12-24(28)34-23(20)10-16(19)3)14-33-25(29)17-4-5-21(22(11-17)27(30)31)26-6-8-32-9-7-26/h4-5,10-13,15H,6-9,14H2,1-3H3
InChIKeyMEBOBEYBDRORHE-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.33
Rot. Bonds6

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

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 5001156) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID5001156
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2cc1C(C)C
InChIInChI=1S/C25H26N2O7/c1-15(2)19-13-20-18(12-24(28)34-23(20)10-16(19)3)14-33-25(29)17-4-5-21(22(11-17)27(30)31)26-6-8-32-9-7-26/h4-5,10-13,15H,6-9,14H2,1-3H3
InChIKeyMEBOBEYBDRORHE-UHFFFAOYSA-N
XLogP4.33
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-3-nitrobenzoate
CID 4014516
(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3651225
(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 4-iodobenzoate
CID 4666084
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148
(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 3-methyl-2-nitrobenzoate
CID 4647047
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
CID 4043070
(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3970399
(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-chloro-4-nitrobenzoate
CID 4680999

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate (CID 5001156) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is MEBOBEYBDRORHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-15(2)19-13-20-18(12-24(28)34-23(20)10-16(19)3)14-33-25(29)17-4-5-21(22(11-17)27(30)31)26-6-8-32-9-7-26/h4-5,10-13,15H,6-9,14H2,1-3H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 466.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 5001156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).