methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate

C42H38F2N4O10 — CID 175784592

IUPACmethyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2cccc(F)c2)cc1.COC(=O)c1ccc(CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIInChI=1S/C22H17FN2O6.C20H21FN2O4/c1-30-21(26)16-7-5-15(6-8-16)14-24(19-4-2-3-17(23)13-19)22(27)31-20-11-9-18(10-12-20)25(28)29;1-26-19(24)16-7-5-15(6-8-16)14-23(18-4-2-3-17(21)13-18)20(25)22-9-11-27-12-10-22/h2-13H,14H2,1H3;2-8,13H,9-12,14H2,1H3
InChIKeyHIASUTMSHMXVCG-UHFFFAOYSA-N
MW796.78 g/mol
LogP7.80
Rot. Bonds10

About methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate

methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate (PubChem CID 175784592) has the molecular formula C42H38F2N4O10 and a molecular weight of 796.78 g/mol. Its IUPAC name is methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate
PubChem CID175784592
Molecular FormulaC42H38F2N4O10
Molecular Weight796.78 g/mol
Exact Mass796.26
IUPAC Namemethyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2cccc(F)c2)cc1.COC(=O)c1ccc(CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIInChI=1S/C22H17FN2O6.C20H21FN2O4/c1-30-21(26)16-7-5-15(6-8-16)14-24(19-4-2-3-17(23)13-19)22(27)31-20-11-9-18(10-12-20)25(28)29;1-26-19(24)16-7-5-15(6-8-16)14-23(18-4-2-3-17(21)13-18)20(25)22-9-11-27-12-10-22/h2-13H,14H2,1H3;2-8,13H,9-12,14H2,1H3
InChIKeyHIASUTMSHMXVCG-UHFFFAOYSA-N
XLogP7.80
TPSA158.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.78
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
CID 175784630
methyl 4-[[4-fluoro-3-methyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 163940319
methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate
CID 175784648
methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 140894821
N-(3-chloro-4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784597
N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784678
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
methyl 4-[[3-(furan-3-yl)-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166485
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate?
The IUPAC name of methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate (CID 175784592) is methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2cccc(F)c2)cc1.COC(=O)c1ccc(CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1.
What is the InChIKey of methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate?
The InChIKey is HIASUTMSHMXVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O6.C20H21FN2O4/c1-30-21(26)16-7-5-15(6-8-16)14-24(19-4-2-3-17(23)13-19)22(27)31-20-11-9-18(10-12-20)25(28)29;1-26-19(24)16-7-5-15(6-8-16)14-23(18-4-2-3-17(21)13-18)20(25)22-9-11-27-12-10-22/h2-13H,14H2,1H3;2-8,13H,9-12,14H2,1H3.
What are the key properties of methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate?
methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate has a molecular weight of 796.78 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate is sourced from PubChem (CID 175784592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).