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

C27H29NO4 — CID 58711298

IUPACmethyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(C)cc2)c2ccc(CCC(=O)OC)cc2)cc1
InChIInChI=1S/C27H29NO4/c1-20-4-12-23(13-5-20)28(24-14-6-21(7-15-24)10-18-26(29)31-2)25-16-8-22(9-17-25)11-19-27(30)32-3/h4-9,12-17H,10-11,18-19H2,1-3H3
InChIKeyWEJAGTCSJYFCSJ-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.68
Rot. Bonds9

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

methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate (PubChem CID 58711298) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate
PubChem CID58711298
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namemethyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(C)cc2)c2ccc(CCC(=O)OC)cc2)cc1
InChIInChI=1S/C27H29NO4/c1-20-4-12-23(13-5-20)28(24-14-6-21(7-15-24)10-18-26(29)31-2)25-16-8-22(9-17-25)11-19-27(30)32-3/h4-9,12-17H,10-11,18-19H2,1-3H3
InChIKeyWEJAGTCSJYFCSJ-UHFFFAOYSA-N
XLogP5.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.68
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]-4-methylanilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate (CID 58711298) is methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccc(C)cc2)c2ccc(CCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate?
The InChIKey is WEJAGTCSJYFCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-20-4-12-23(13-5-20)28(24-14-6-21(7-15-24)10-18-26(29)31-2)25-16-8-22(9-17-25)11-19-27(30)32-3/h4-9,12-17H,10-11,18-19H2,1-3H3.
What are the key properties of methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate?
methyl 3-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]-4-methylanilino)phenyl]propanoate has a molecular weight of 431.53 g/mol, XLogP of 5.68, 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]-4-methylanilino)phenyl]propanoate is sourced from PubChem (CID 58711298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).