(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate

C21H15FN2O5 — CID 55630640

IUPAC(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1NC(=O)c1ccccc1
InChIInChI=1S/C21H15FN2O5/c1-13-7-8-15(11-17(13)23-20(25)14-5-3-2-4-6-14)21(26)29-19-12-16(22)9-10-18(19)24(27)28/h2-12H,1H3,(H,23,25)
InChIKeyPKRFSMHMCMTUIG-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.51
Rot. Bonds5

About (5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate

(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate (PubChem CID 55630640) has the molecular formula C21H15FN2O5 and a molecular weight of 394.36 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate
PubChem CID55630640
Molecular FormulaC21H15FN2O5
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1NC(=O)c1ccccc1
InChIInChI=1S/C21H15FN2O5/c1-13-7-8-15(11-17(13)23-20(25)14-5-3-2-4-6-14)21(26)29-19-12-16(22)9-10-18(19)24(27)28/h2-12H,1H3,(H,23,25)
InChIKeyPKRFSMHMCMTUIG-UHFFFAOYSA-N
XLogP4.51
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 54.51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008
[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010896
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
(2-fluorophenyl) 4-methyl-3-nitrobenzoate
CID 47098084
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19181385
N-[2-(3-fluorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 52725278
(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate
CID 9455312
N-(2-chloro-4-fluorophenyl)-4-methyl-3-nitrobenzamide
CID 26363954
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate (CID 55630640) is (5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1NC(=O)c1ccccc1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate?
The InChIKey is PKRFSMHMCMTUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O5/c1-13-7-8-15(11-17(13)23-20(25)14-5-3-2-4-6-14)21(26)29-19-12-16(22)9-10-18(19)24(27)28/h2-12H,1H3,(H,23,25).
What are the key properties of (5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate?
(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate has a molecular weight of 394.36 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate is sourced from PubChem (CID 55630640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).