(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate

C20H16N2O8 — CID 9269525

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc2c(COC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIInChI=1S/C20H16N2O8/c1-28-15-5-6-16-13(8-18(23)30-17(16)9-15)11-29-19(24)10-21-20(25)12-3-2-4-14(7-12)22(26)27/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyODNDZBSSZOOWAI-UHFFFAOYSA-N
MW412.35 g/mol
LogP2.18
Rot. Bonds7

About (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate

(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 9269525) has the molecular formula C20H16N2O8 and a molecular weight of 412.35 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID9269525
Molecular FormulaC20H16N2O8
Molecular Weight412.35 g/mol
Exact Mass412.09
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc2c(COC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIInChI=1S/C20H16N2O8/c1-28-15-5-6-16-13(8-18(23)30-17(16)9-15)11-29-19(24)10-21-20(25)12-3-2-4-14(7-12)22(26)27/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyODNDZBSSZOOWAI-UHFFFAOYSA-N
XLogP2.18
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
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 2-[(3-nitrobenzoyl)amino]acetate
CID 35835269
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788122
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843444
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269573
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 40544845
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate (CID 9269525) is (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate is COc1ccc2c(COC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is ODNDZBSSZOOWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O8/c1-28-15-5-6-16-13(8-18(23)30-17(16)9-15)11-29-19(24)10-21-20(25)12-3-2-4-14(7-12)22(26)27/h2-9H,10-11H2,1H3,(H,21,25).
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 412.35 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9269525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).