methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate

C22H25NO5 — CID 58428313

IUPACmethyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate
SMILESCCCCCOc1ccc(C(=O)CNC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C22H25NO5/c1-3-4-5-14-28-19-12-10-16(11-13-19)20(24)15-23-21(25)17-6-8-18(9-7-17)22(26)27-2/h6-13H,3-5,14-15H2,1-2H3,(H,23,25)
InChIKeyHGBSGHMMRPUAMP-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.65
Rot. Bonds10

About methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate

methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate (PubChem CID 58428313) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate
PubChem CID58428313
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate
SMILESCCCCCOc1ccc(C(=O)CNC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C22H25NO5/c1-3-4-5-14-28-19-12-10-16(11-13-19)20(24)15-23-21(25)17-6-8-18(9-7-17)22(26)27-2/h6-13H,3-5,14-15H2,1-2H3,(H,23,25)
InChIKeyHGBSGHMMRPUAMP-UHFFFAOYSA-N
XLogP3.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
methyl 4-dec-4-enoxybenzoate
CID 54171291
methyl 4-[(E)-dec-4-enoxy]benzoate
CID 18521044
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 27672476
4-butoxy-N-hexadecylbenzamide
CID 4936106
4-heptoxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 98156453
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
4-heptoxy-N-(2-hydroxypropyl)benzamide
CID 3390549
4-pentoxybenzohydrazide
CID 2727702

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate (CID 58428313) is methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate is CCCCCOc1ccc(C(=O)CNC(=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate?
The InChIKey is HGBSGHMMRPUAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-4-5-14-28-19-12-10-16(11-13-19)20(24)15-23-21(25)17-6-8-18(9-7-17)22(26)27-2/h6-13H,3-5,14-15H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate?
methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate has a molecular weight of 383.44 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate is sourced from PubChem (CID 58428313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).