[4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate

C29H29FN2O5 — CID 158287580

IUPAC[4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(NC(=O)c2ccccc2F)C(=O)Cc2ccccc2N2CCOCC2)cc1
InChIInChI=1S/C29H29FN2O5/c1-20(33)37-23-12-10-21(11-13-23)18-26(31-29(35)24-7-3-4-8-25(24)30)28(34)19-22-6-2-5-9-27(22)32-14-16-36-17-15-32/h2-13,26H,14-19H2,1H3,(H,31,35)
InChIKeyPIMCPRQIJPUEPB-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.74
Rot. Bonds9

About [4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate

[4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate (PubChem CID 158287580) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is [4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate
PubChem CID158287580
Molecular FormulaC29H29FN2O5
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name[4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(NC(=O)c2ccccc2F)C(=O)Cc2ccccc2N2CCOCC2)cc1
InChIInChI=1S/C29H29FN2O5/c1-20(33)37-23-12-10-21(11-13-23)18-26(31-29(35)24-7-3-4-8-25(24)30)28(34)19-22-6-2-5-9-27(22)32-14-16-36-17-15-32/h2-13,26H,14-19H2,1H3,(H,31,35)
InChIKeyPIMCPRQIJPUEPB-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-hydroxyphenyl)-4-(2-morpholin-4-ylphenyl)-3-oxobutan-2-yl]benzamide
CID 147521395
N-[4-(5-fluoro-2-morpholin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 148820578
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-morpholin-4-ylanilino)-3-oxopropyl]phenyl] acetate
CID 118296381
N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide
CID 157371332
[4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate
CID 531419
2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 22888788
ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate
CID 21018848
2-methyl-N-[(2-morpholin-4-ylphenyl)methyl]propanamide
CID 47400471
2-fluoro-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 9149743
tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 158579821
2-fluoro-N-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]benzamide
CID 2328047
methyl 2-[2-[(2-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]benzoate
CID 75440397

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate?
The IUPAC name of [4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate (CID 158287580) is [4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate.
What is the SMILES notation for [4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate?
The canonical SMILES for [4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate is CC(=O)Oc1ccc(CC(NC(=O)c2ccccc2F)C(=O)Cc2ccccc2N2CCOCC2)cc1.
What is the InChIKey of [4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate?
The InChIKey is PIMCPRQIJPUEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O5/c1-20(33)37-23-12-10-21(11-13-23)18-26(31-29(35)24-7-3-4-8-25(24)30)28(34)19-22-6-2-5-9-27(22)32-14-16-36-17-15-32/h2-13,26H,14-19H2,1H3,(H,31,35).
What are the key properties of [4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate?
[4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate has a molecular weight of 504.56 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate is sourced from PubChem (CID 158287580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).