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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Related Compounds

Cay10583
CID 51529932
11-Ethoxy-5,11-dihydro-5-methyl-6H-dibenz(b,e)azepin-6-one
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CID 11604151
methyl 2-(5-acetyl-2-bromo-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate
CID 44409244
2'-{[Methyl(phenyl)amino]carbonyl}-2-biphenylcarboxylic acid
CID 877229
[2-(N-methylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2335983
2-[Methyl(phenyl)amino]-2-oxoethyl 2-methylbenzoate
CID 2336314
[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2336315
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2481637
Phenylmethyl N-((4-(((2-aminophenyl)amino)carbonyl)phenyl)methyl)carbamate
CID 5044
methyl 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 68184870
2-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254998

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).