[4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate

C24H19F2NO5 — CID 531419

IUPAC[4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate
SMILESCOC(=O)C(Cc1ccc(OC(=O)c2ccccc2F)cc1)NC(=O)c1ccccc1F
InChIInChI=1S/C24H19F2NO5/c1-31-24(30)21(27-22(28)17-6-2-4-8-19(17)25)14-15-10-12-16(13-11-15)32-23(29)18-7-3-5-9-20(18)26/h2-13,21H,14H2,1H3,(H,27,28)
InChIKeyZSMLNQICLIJQEI-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.70
Rot. Bonds7

About [4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate

[4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate (PubChem CID 531419) has the molecular formula C24H19F2NO5 and a molecular weight of 439.41 g/mol. Its IUPAC name is [4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate
PubChem CID531419
Molecular FormulaC24H19F2NO5
Molecular Weight439.41 g/mol
Exact Mass439.12
IUPAC Name[4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate
SMILESCOC(=O)C(Cc1ccc(OC(=O)c2ccccc2F)cc1)NC(=O)c1ccccc1F
InChIInChI=1S/C24H19F2NO5/c1-31-24(30)21(27-22(28)17-6-2-4-8-19(17)25)14-15-10-12-16(13-11-15)32-23(29)18-7-3-5-9-20(18)26/h2-13,21H,14H2,1H3,(H,27,28)
InChIKeyZSMLNQICLIJQEI-UHFFFAOYSA-N
XLogP3.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
ethyl 3-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]propanoate
CID 142971104
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
CID 87926831
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
[4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate
CID 158287580

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate (CID 531419) is [4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate is COC(=O)C(Cc1ccc(OC(=O)c2ccccc2F)cc1)NC(=O)c1ccccc1F.
What is the InChIKey of [4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate?
The InChIKey is ZSMLNQICLIJQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO5/c1-31-24(30)21(27-22(28)17-6-2-4-8-19(17)25)14-15-10-12-16(13-11-15)32-23(29)18-7-3-5-9-20(18)26/h2-13,21H,14H2,1H3,(H,27,28).
What are the key properties of [4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate?
[4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate has a molecular weight of 439.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 531419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).