methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate

C37H40N2O4 — CID 175168684

IUPACmethyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
SMILESCOC(=O)CCCCCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C37H40N2O4/c1-28-33(16-11-17-35(28)31-14-6-5-7-15-31)27-42-34-20-19-32(25-39-21-9-4-3-8-18-37(40)41-2)36(23-34)43-26-30-13-10-12-29(22-30)24-38/h5-7,10-17,19-20,22-23,39H,3-4,8-9,18,21,25-27H2,1-2H3
InChIKeyDDKKKCKBEWZSIN-UHFFFAOYSA-N
MW576.74 g/mol
LogP7.90
Rot. Bonds16

About methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate

methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate (PubChem CID 175168684) has the molecular formula C37H40N2O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
PubChem CID175168684
Molecular FormulaC37H40N2O4
Molecular Weight576.74 g/mol
Exact Mass576.30
IUPAC Namemethyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
SMILESCOC(=O)CCCCCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C37H40N2O4/c1-28-33(16-11-17-35(28)31-14-6-5-7-15-31)27-42-34-20-19-32(25-39-21-9-4-3-8-18-37(40)41-2)36(23-34)43-26-30-13-10-12-29(22-30)24-38/h5-7,10-17,19-20,22-23,39H,3-4,8-9,18,21,25-27H2,1-2H3
InChIKeyDDKKKCKBEWZSIN-UHFFFAOYSA-N
XLogP7.90
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate with MolForge

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Related Compounds

1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea
CID 146240043
methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate
CID 118434905
(3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
CID 118434871
2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid
CID 135369295
(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118434958
3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile
CID 163212059
(2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 118434995
7-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-N-hydroxyheptanamide
CID 163322236
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-4-methyl-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile
CID 161001324
(3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 123888369
4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide
CID 163941886
3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile
CID 161048194

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate?
The IUPAC name of methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate (CID 175168684) is methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate.
What is the SMILES notation for methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate?
The canonical SMILES for methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate is COC(=O)CCCCCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1.
What is the InChIKey of methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate?
The InChIKey is DDKKKCKBEWZSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O4/c1-28-33(16-11-17-35(28)31-14-6-5-7-15-31)27-42-34-20-19-32(25-39-21-9-4-3-8-18-37(40)41-2)36(23-34)43-26-30-13-10-12-29(22-30)24-38/h5-7,10-17,19-20,22-23,39H,3-4,8-9,18,21,25-27H2,1-2H3.
What are the key properties of methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate?
methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate has a molecular weight of 576.74 g/mol, XLogP of 7.90, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate is sourced from PubChem (CID 175168684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).