methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate

C28H26N2O2 — CID 151862340

IUPACmethyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cc(N)ccc2-c2ccc(-c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C28H26N2O2/c1-32-28(31)17-4-19-2-5-23(6-3-19)27-18-25(30)15-16-26(27)22-9-7-20(8-10-22)21-11-13-24(29)14-12-21/h2-3,5-16,18H,4,17,29-30H2,1H3
InChIKeySKYXJFYALXFGSN-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.96
Rot. Bonds6

About methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate

methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate (PubChem CID 151862340) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate
PubChem CID151862340
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Namemethyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cc(N)ccc2-c2ccc(-c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C28H26N2O2/c1-32-28(31)17-4-19-2-5-23(6-3-19)27-18-25(30)15-16-26(27)22-9-7-20(8-10-22)21-11-13-24(29)14-12-21/h2-3,5-16,18H,4,17,29-30H2,1H3
InChIKeySKYXJFYALXFGSN-UHFFFAOYSA-N
XLogP5.96
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate (CID 151862340) is methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate is COC(=O)CCc1ccc(-c2cc(N)ccc2-c2ccc(-c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate?
The InChIKey is SKYXJFYALXFGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-32-28(31)17-4-19-2-5-23(6-3-19)27-18-25(30)15-16-26(27)22-9-7-20(8-10-22)21-11-13-24(29)14-12-21/h2-3,5-16,18H,4,17,29-30H2,1H3.
What are the key properties of methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate?
methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate has a molecular weight of 422.53 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate is sourced from PubChem (CID 151862340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).