(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone

C30H28N2O8 — CID 159399191

IUPAC(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
SMILESCOc1cc(C(=O)c2ccccc2)cc(N)c1OC.COc1cc(C(=O)c2ccccc2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H13NO5.C15H15NO3/c1-20-13-9-11(8-12(16(18)19)15(13)21-2)14(17)10-6-4-3-5-7-10;1-18-13-9-11(8-12(16)15(13)19-2)14(17)10-6-4-3-5-7-10/h3-9H,1-2H3;3-9H,16H2,1-2H3
InChIKeyLNCVLXUCGBBXSE-UHFFFAOYSA-N
MW544.56 g/mol
LogP5.36
Rot. Bonds9

About (3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone

(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone (PubChem CID 159399191) has the molecular formula C30H28N2O8 and a molecular weight of 544.56 g/mol. Its IUPAC name is (3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
PubChem CID159399191
Molecular FormulaC30H28N2O8
Molecular Weight544.56 g/mol
Exact Mass544.18
IUPAC Name(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
SMILESCOc1cc(C(=O)c2ccccc2)cc(N)c1OC.COc1cc(C(=O)c2ccccc2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H13NO5.C15H15NO3/c1-20-13-9-11(8-12(16(18)19)15(13)21-2)14(17)10-6-4-3-5-7-10;1-18-13-9-11(8-12(16)15(13)19-2)14(17)10-6-4-3-5-7-10/h3-9H,1-2H3;3-9H,16H2,1-2H3
InChIKeyLNCVLXUCGBBXSE-UHFFFAOYSA-N
XLogP5.36
TPSA140.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone
CID 159731830
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
CID 21459187
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
(3,4-dimethoxy-5-nitrophenyl)-(3-fluoro-5-methoxyphenyl)methanone
CID 172740515
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325
(1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone
CID 19000154
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326

Frequently Asked Questions

What is the IUPAC name of (3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone?
The IUPAC name of (3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone (CID 159399191) is (3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone.
What is the SMILES notation for (3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone?
The canonical SMILES for (3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone is COc1cc(C(=O)c2ccccc2)cc(N)c1OC.COc1cc(C(=O)c2ccccc2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of (3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone?
The InChIKey is LNCVLXUCGBBXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5.C15H15NO3/c1-20-13-9-11(8-12(16(18)19)15(13)21-2)14(17)10-6-4-3-5-7-10;1-18-13-9-11(8-12(16)15(13)19-2)14(17)10-6-4-3-5-7-10/h3-9H,1-2H3;3-9H,16H2,1-2H3.
What are the key properties of (3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone?
(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone has a molecular weight of 544.56 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 159399191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).