methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate

C39H37N3O10 — CID 175784648

IUPACmethyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccc(OC)c2)cc1.COC(=O)c1ccc(CNc2cccc(OC)c2)cc1
InChIInChI=1S/C23H20N2O7.C16H17NO3/c1-30-21-5-3-4-19(14-21)24(15-16-6-8-17(9-7-16)22(26)31-2)23(27)32-20-12-10-18(11-13-20)25(28)29;1-19-15-5-3-4-14(10-15)17-11-12-6-8-13(9-7-12)16(18)20-2/h3-14H,15H2,1-2H3;3-10,17H,11H2,1-2H3
InChIKeyNHEQOGOJDGTXFZ-UHFFFAOYSA-N
MW707.74 g/mol
LogP7.69
Rot. Bonds12

About methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate

methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate (PubChem CID 175784648) has the molecular formula C39H37N3O10 and a molecular weight of 707.74 g/mol. Its IUPAC name is methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate
PubChem CID175784648
Molecular FormulaC39H37N3O10
Molecular Weight707.74 g/mol
Exact Mass707.25
IUPAC Namemethyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccc(OC)c2)cc1.COC(=O)c1ccc(CNc2cccc(OC)c2)cc1
InChIInChI=1S/C23H20N2O7.C16H17NO3/c1-30-21-5-3-4-19(14-21)24(15-16-6-8-17(9-7-16)22(26)31-2)23(27)32-20-12-10-18(11-13-20)25(28)29;1-19-15-5-3-4-14(10-15)17-11-12-6-8-13(9-7-12)16(18)20-2/h3-14H,15H2,1-2H3;3-10,17H,11H2,1-2H3
InChIKeyNHEQOGOJDGTXFZ-UHFFFAOYSA-N
XLogP7.69
TPSA155.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.74
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate
CID 175784592
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate
CID 102766466
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate (CID 175784648) is methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate is COC(=O)c1ccc(CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccc(OC)c2)cc1.COC(=O)c1ccc(CNc2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate?
The InChIKey is NHEQOGOJDGTXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7.C16H17NO3/c1-30-21-5-3-4-19(14-21)24(15-16-6-8-17(9-7-16)22(26)31-2)23(27)32-20-12-10-18(11-13-20)25(28)29;1-19-15-5-3-4-14(10-15)17-11-12-6-8-13(9-7-12)16(18)20-2/h3-14H,15H2,1-2H3;3-10,17H,11H2,1-2H3.
What are the key properties of methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate?
methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate has a molecular weight of 707.74 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxyanilino)methyl]benzoate;methyl 4-[(3-methoxy-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate is sourced from PubChem (CID 175784648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).