[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate

C20H17N3O6 — CID 7345773

IUPAC[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(C)cc(=O)oc2c1/C(C)=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O6/c1-11-10-18(25)29-20-16(11)8-9-17(28-13(3)24)19(20)12(2)21-22-14-4-6-15(7-5-14)23(26)27/h4-10,22H,1-3H3/b21-12+
InChIKeyPFAZCCIEOSEHGI-CIAFOILYSA-N
MW395.37 g/mol
LogP3.77
Rot. Bonds5

About [4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate

[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate (PubChem CID 7345773) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is [4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate
PubChem CID7345773
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(C)cc(=O)oc2c1/C(C)=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O6/c1-11-10-18(25)29-20-16(11)8-9-17(28-13(3)24)19(20)12(2)21-22-14-4-6-15(7-5-14)23(26)27/h4-10,22H,1-3H3/b21-12+
InChIKeyPFAZCCIEOSEHGI-CIAFOILYSA-N
XLogP3.77
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 1336237
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 8563514
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
N-[1-(2,4-dimethylphenyl)ethylideneamino]-4-nitroaniline
CID 3579160
4-nitro-N-[1-(5-nitrofuran-2-yl)ethylideneamino]aniline
CID 2831871
2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid
CID 89326110
3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one
CID 44669853
[4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate
CID 56694947
N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
CID 607339
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616

Frequently Asked Questions

What is the IUPAC name of [4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate?
The IUPAC name of [4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate (CID 7345773) is [4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate?
The canonical SMILES for [4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(C)cc(=O)oc2c1/C(C)=N/Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate?
The InChIKey is PFAZCCIEOSEHGI-CIAFOILYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-11-10-18(25)29-20-16(11)8-9-17(28-13(3)24)19(20)12(2)21-22-14-4-6-15(7-5-14)23(26)27/h4-10,22H,1-3H3/b21-12+.
What are the key properties of [4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate?
[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate has a molecular weight of 395.37 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 7345773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).