methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate

C27H29NO4 — CID 134537287

IUPACmethyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate
SMILESCCCCC(=O)N(Cc1ccc(-c2cccc(C(=O)OC)c2)cc1)c1ccccc1OC
InChIInChI=1S/C27H29NO4/c1-4-5-13-26(29)28(24-11-6-7-12-25(24)31-2)19-20-14-16-21(17-15-20)22-9-8-10-23(18-22)27(30)32-3/h6-12,14-18H,4-5,13,19H2,1-3H3
InChIKeyQNMISEBRPRFPCK-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.87
Rot. Bonds9

About methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate

methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate (PubChem CID 134537287) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate
PubChem CID134537287
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namemethyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate
SMILESCCCCC(=O)N(Cc1ccc(-c2cccc(C(=O)OC)c2)cc1)c1ccccc1OC
InChIInChI=1S/C27H29NO4/c1-4-5-13-26(29)28(24-11-6-7-12-25(24)31-2)19-20-14-16-21(17-15-20)22-9-8-10-23(18-22)27(30)32-3/h6-12,14-18H,4-5,13,19H2,1-3H3
InChIKeyQNMISEBRPRFPCK-UHFFFAOYSA-N
XLogP5.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid
CID 67800191
methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate
CID 142157717
N-hydroxy-N'-(2-methoxyphenyl)-N'-[[3-[(2-phenylacetyl)amino]phenyl]methyl]heptanediamide
CID 155512881
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methoxyphenyl)decanamide
CID 3419437
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate
CID 71615936
methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126696176
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
phenyl 3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoate
CID 2668410
methyl 3-propylbenzoate
CID 12861009
N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide
CID 71616759
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate (CID 134537287) is methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate is CCCCC(=O)N(Cc1ccc(-c2cccc(C(=O)OC)c2)cc1)c1ccccc1OC.
What is the InChIKey of methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate?
The InChIKey is QNMISEBRPRFPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-4-5-13-26(29)28(24-11-6-7-12-25(24)31-2)19-20-14-16-21(17-15-20)22-9-8-10-23(18-22)27(30)32-3/h6-12,14-18H,4-5,13,19H2,1-3H3.
What are the key properties of methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate?
methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate has a molecular weight of 431.53 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate is sourced from PubChem (CID 134537287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).