4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline

C36H30N4O4 — CID 161198066

IUPAC4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline
SMILESNc1cc(-c2ccncc2)ccc1OCc1ccccc1.O=[N+]([O-])c1cc(-c2ccncc2)ccc1OCc1ccccc1
InChIInChI=1S/C18H14N2O3.C18H16N2O/c21-20(22)17-12-16(15-8-10-19-11-9-15)6-7-18(17)23-13-14-4-2-1-3-5-14;19-17-12-16(15-8-10-20-11-9-15)6-7-18(17)21-13-14-4-2-1-3-5-14/h1-12H,13H2;1-12H,13,19H2
InChIKeyUUPOGCATBFGFLQ-UHFFFAOYSA-N
MW582.66 g/mol
LogP8.15
Rot. Bonds9

About 4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline

4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline (PubChem CID 161198066) has the molecular formula C36H30N4O4 and a molecular weight of 582.66 g/mol. Its IUPAC name is 4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline.

Molecular Properties

Compound Name4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline
PubChem CID161198066
Molecular FormulaC36H30N4O4
Molecular Weight582.66 g/mol
Exact Mass582.23
IUPAC Name4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline
SMILESNc1cc(-c2ccncc2)ccc1OCc1ccccc1.O=[N+]([O-])c1cc(-c2ccncc2)ccc1OCc1ccccc1
InChIInChI=1S/C18H14N2O3.C18H16N2O/c21-20(22)17-12-16(15-8-10-19-11-9-15)6-7-18(17)23-13-14-4-2-1-3-5-14;19-17-12-16(15-8-10-20-11-9-15)6-7-18(17)21-13-14-4-2-1-3-5-14/h1-12H,13H2;1-12H,13,19H2
InChIKeyUUPOGCATBFGFLQ-UHFFFAOYSA-N
XLogP8.15
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
CID 157392009
3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
CID 3806355
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-phenylmethoxy-5-pyridin-4-ylbenzonitrile
CID 69398181
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407588
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 67546640
4-[(3-nitrophenyl)methoxy]pyridin-3-amine
CID 143409687

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline?
The IUPAC name of 4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline (CID 161198066) is 4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline.
What is the SMILES notation for 4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline?
The canonical SMILES for 4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline is Nc1cc(-c2ccncc2)ccc1OCc1ccccc1.O=[N+]([O-])c1cc(-c2ccncc2)ccc1OCc1ccccc1.
What is the InChIKey of 4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline?
The InChIKey is UUPOGCATBFGFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3.C18H16N2O/c21-20(22)17-12-16(15-8-10-19-11-9-15)6-7-18(17)23-13-14-4-2-1-3-5-14;19-17-12-16(15-8-10-20-11-9-15)6-7-18(17)21-13-14-4-2-1-3-5-14/h1-12H,13H2;1-12H,13,19H2.
What are the key properties of 4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline?
4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline has a molecular weight of 582.66 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline is sourced from PubChem (CID 161198066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).