methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate

C37H32N4O6 — CID 66926539

IUPACmethyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate
SMILESCOC(=O)c1cc(OCCc2cccnc2)cc(Oc2ccc(CN(Cc3ccc(C#N)cc3)c3cccc([N+](=O)[O-])c3C)cc2)c1
InChIInChI=1S/C37H32N4O6/c1-26-35(6-3-7-36(26)41(43)44)40(24-29-10-8-27(22-38)9-11-29)25-30-12-14-32(15-13-30)47-34-20-31(37(42)45-2)19-33(21-34)46-18-16-28-5-4-17-39-23-28/h3-15,17,19-21,23H,16,18,24-25H2,1-2H3
InChIKeyFCCVOIPXNIMOSX-UHFFFAOYSA-N
MW628.69 g/mol
LogP7.58
Rot. Bonds13

About methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate

methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate (PubChem CID 66926539) has the molecular formula C37H32N4O6 and a molecular weight of 628.69 g/mol. Its IUPAC name is methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate
PubChem CID66926539
Molecular FormulaC37H32N4O6
Molecular Weight628.69 g/mol
Exact Mass628.23
IUPAC Namemethyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate
SMILESCOC(=O)c1cc(OCCc2cccnc2)cc(Oc2ccc(CN(Cc3ccc(C#N)cc3)c3cccc([N+](=O)[O-])c3C)cc2)c1
InChIInChI=1S/C37H32N4O6/c1-26-35(6-3-7-36(26)41(43)44)40(24-29-10-8-27(22-38)9-11-29)25-30-12-14-32(15-13-30)47-34-20-31(37(42)45-2)19-33(21-34)46-18-16-28-5-4-17-39-23-28/h3-15,17,19-21,23H,16,18,24-25H2,1-2H3
InChIKeyFCCVOIPXNIMOSX-UHFFFAOYSA-N
XLogP7.58
TPSA127.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide
CID 66926568
3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid
CID 88869261
3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
CID 66818728
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline
CID 18512147
N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide
CID 66926747
N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 18512368
N-[4-(4-cyanophenoxy)phenyl]-3-pyridin-3-ylpropanamide
CID 48872559
3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile
CID 60505456
N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline
CID 18511981
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate?
The IUPAC name of methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate (CID 66926539) is methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate.
What is the SMILES notation for methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate?
The canonical SMILES for methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate is COC(=O)c1cc(OCCc2cccnc2)cc(Oc2ccc(CN(Cc3ccc(C#N)cc3)c3cccc([N+](=O)[O-])c3C)cc2)c1.
What is the InChIKey of methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate?
The InChIKey is FCCVOIPXNIMOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O6/c1-26-35(6-3-7-36(26)41(43)44)40(24-29-10-8-27(22-38)9-11-29)25-30-12-14-32(15-13-30)47-34-20-31(37(42)45-2)19-33(21-34)46-18-16-28-5-4-17-39-23-28/h3-15,17,19-21,23H,16,18,24-25H2,1-2H3.
What are the key properties of methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate?
methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate has a molecular weight of 628.69 g/mol, XLogP of 7.58, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate is sourced from PubChem (CID 66926539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).