N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline

C23H23FN2O4 — CID 142292020

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline
SMILESCCOc1cc(CNc2cccc(Cc3ccccc3F)c2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C23H23FN2O4/c1-3-30-22-13-16(11-12-21(22)29-2)15-25-20-10-6-8-18(23(20)26(27)28)14-17-7-4-5-9-19(17)24/h4-13,25H,3,14-15H2,1-2H3
InChIKeyKQYTWLABJXNRNB-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.34
Rot. Bonds9

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline

N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline (PubChem CID 142292020) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline
PubChem CID142292020
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline
SMILESCCOc1cc(CNc2cccc(Cc3ccccc3F)c2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C23H23FN2O4/c1-3-30-22-13-16(11-12-21(22)29-2)15-25-20-10-6-8-18(23(20)26(27)28)14-17-7-4-5-9-19(17)24/h4-13,25H,3,14-15H2,1-2H3
InChIKeyKQYTWLABJXNRNB-UHFFFAOYSA-N
XLogP5.34
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline
CID 142292070
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane
CID 142292081
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 142292064
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 39430215
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118405
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methoxyaniline
CID 28612218
N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360040

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline (CID 142292020) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline is CCOc1cc(CNc2cccc(Cc3ccccc3F)c2[N+](=O)[O-])ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline?
The InChIKey is KQYTWLABJXNRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-3-30-22-13-16(11-12-21(22)29-2)15-25-20-10-6-8-18(23(20)26(27)28)14-17-7-4-5-9-19(17)24/h4-13,25H,3,14-15H2,1-2H3.
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline has a molecular weight of 410.45 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 142292020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).