methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate

C26H27NO4 — CID 58711297

IUPACmethyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(CCC(=O)OC)cc2)cc1
InChIInChI=1S/C26H27NO4/c1-30-25(28)18-12-20-8-14-23(15-9-20)27(22-6-4-3-5-7-22)24-16-10-21(11-17-24)13-19-26(29)31-2/h3-11,14-17H,12-13,18-19H2,1-2H3
InChIKeyPRWQJQJEXYYJOS-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.37
Rot. Bonds9

About methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate

methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate (PubChem CID 58711297) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate
PubChem CID58711297
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namemethyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(CCC(=O)OC)cc2)cc1
InChIInChI=1S/C26H27NO4/c1-30-25(28)18-12-20-8-14-23(15-9-20)27(22-6-4-3-5-7-22)24-16-10-21(11-17-24)13-19-26(29)31-2/h3-11,14-17H,12-13,18-19H2,1-2H3
InChIKeyPRWQJQJEXYYJOS-UHFFFAOYSA-N
XLogP5.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate (CID 58711297) is methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccccc2)c2ccc(CCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate?
The InChIKey is PRWQJQJEXYYJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-30-25(28)18-12-20-8-14-23(15-9-20)27(22-6-4-3-5-7-22)24-16-10-21(11-17-24)13-19-26(29)31-2/h3-11,14-17H,12-13,18-19H2,1-2H3.
What are the key properties of methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate?
methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate has a molecular weight of 417.51 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]propanoate is sourced from PubChem (CID 58711297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).