(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate

C23H22N2O5 — CID 7501127

IUPAC(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H22N2O5/c1-29-14-13-24-22-12-11-20(25(27)28)15-21(22)23(26)30-16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-12,15,24H,13-14,16H2,1H3
InChIKeyNSIGAHABXRMGDE-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.68
Rot. Bonds9

About (4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate

(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 7501127) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID7501127
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H22N2O5/c1-29-14-13-24-22-12-11-20(25(27)28)15-21(22)23(26)30-16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-12,15,24H,13-14,16H2,1H3
InChIKeyNSIGAHABXRMGDE-UHFFFAOYSA-N
XLogP4.68
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 16797334
[2-(N-methylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18776657
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815739
benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate
CID 54123792
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18166317
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18209072
methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate
CID 175433014
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 9381271
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501027
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603827
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of (4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate (CID 7501127) is (4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for (4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for (4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate is COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is NSIGAHABXRMGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-29-14-13-24-22-12-11-20(25(27)28)15-21(22)23(26)30-16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-12,15,24H,13-14,16H2,1H3.
What are the key properties of (4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 406.44 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7501127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).