methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate

C26H27NO3 — CID 118432349

IUPACmethyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C26H27NO3/c1-3-4-14-25(28)27(22-10-6-5-7-11-22)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)26(29)30-2/h5-13,15-18H,3-4,14,19H2,1-2H3
InChIKeyBCWFKCJJQDOIOO-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.86
Rot. Bonds8

About methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate

methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate (PubChem CID 118432349) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate
PubChem CID118432349
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Namemethyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C26H27NO3/c1-3-4-14-25(28)27(22-10-6-5-7-11-22)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)26(29)30-2/h5-13,15-18H,3-4,14,19H2,1-2H3
InChIKeyBCWFKCJJQDOIOO-UHFFFAOYSA-N
XLogP5.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate (CID 118432349) is methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC)cc1)c1ccccc1.
What is the InChIKey of methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate?
The InChIKey is BCWFKCJJQDOIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-3-4-14-25(28)27(22-10-6-5-7-11-22)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)26(29)30-2/h5-13,15-18H,3-4,14,19H2,1-2H3.
What are the key properties of methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate?
methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate has a molecular weight of 401.51 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoate is sourced from PubChem (CID 118432349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).