methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate

C28H36N2O4 — CID 170099326

IUPACmethyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CCN(C)CCCC(C#N)(c2ccc(C=O)c(OC)c2)C(C)C)c1
InChIInChI=1S/C28H36N2O4/c1-21(2)28(20-29,25-11-10-24(19-31)26(18-25)33-4)13-7-14-30(3)15-12-22-8-6-9-23(16-22)17-27(32)34-5/h6,8-11,16,18-19,21H,7,12-15,17H2,1-5H3
InChIKeyIPNJRGDWEHITFV-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.60
Rot. Bonds13

About methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate

methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate (PubChem CID 170099326) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate
PubChem CID170099326
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Namemethyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CCN(C)CCCC(C#N)(c2ccc(C=O)c(OC)c2)C(C)C)c1
InChIInChI=1S/C28H36N2O4/c1-21(2)28(20-29,25-11-10-24(19-31)26(18-25)33-4)13-7-14-30(3)15-12-22-8-6-9-23(16-22)17-27(32)34-5/h6,8-11,16,18-19,21H,7,12-15,17H2,1-5H3
InChIKeyIPNJRGDWEHITFV-UHFFFAOYSA-N
XLogP4.60
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate (CID 170099326) is methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate is COC(=O)Cc1cccc(CCN(C)CCCC(C#N)(c2ccc(C=O)c(OC)c2)C(C)C)c1.
What is the InChIKey of methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate?
The InChIKey is IPNJRGDWEHITFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-21(2)28(20-29,25-11-10-24(19-31)26(18-25)33-4)13-7-14-30(3)15-12-22-8-6-9-23(16-22)17-27(32)34-5/h6,8-11,16,18-19,21H,7,12-15,17H2,1-5H3.
What are the key properties of methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate?
methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate has a molecular weight of 464.61 g/mol, XLogP of 4.60, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate is sourced from PubChem (CID 170099326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).