methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate

C24H20ClFN2O5 — CID 66877445

IUPACmethyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)COCC(=O)Nc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H20ClFN2O5/c1-32-24(31)20-12-17(25)7-10-21(20)28-23(30)14-33-13-22(29)27-19-4-2-3-16(11-19)15-5-8-18(26)9-6-15/h2-12H,13-14H2,1H3,(H,27,29)(H,28,30)
InChIKeyKTDCMGOOOASOGI-UHFFFAOYSA-N
MW470.88 g/mol
LogP4.53
Rot. Bonds8

About methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate

methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate (PubChem CID 66877445) has the molecular formula C24H20ClFN2O5 and a molecular weight of 470.88 g/mol. Its IUPAC name is methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
PubChem CID66877445
Molecular FormulaC24H20ClFN2O5
Molecular Weight470.88 g/mol
Exact Mass470.10
IUPAC Namemethyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)COCC(=O)Nc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H20ClFN2O5/c1-32-24(31)20-12-17(25)7-10-21(20)28-23(30)14-33-13-22(29)27-19-4-2-3-16(11-19)15-5-8-18(26)9-6-15/h2-12H,13-14H2,1H3,(H,27,29)(H,28,30)
InChIKeyKTDCMGOOOASOGI-UHFFFAOYSA-N
XLogP4.53
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 54762187
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CID 2347844
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CID 2348260
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CID 2348438
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CID 2352379
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CID 4389754
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CID 4579365
CID 4579365

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate (CID 66877445) is methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate is COC(=O)c1cc(Cl)ccc1NC(=O)COCC(=O)Nc1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate?
The InChIKey is KTDCMGOOOASOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O5/c1-32-24(31)20-12-17(25)7-10-21(20)28-23(30)14-33-13-22(29)27-19-4-2-3-16(11-19)15-5-8-18(26)9-6-15/h2-12H,13-14H2,1H3,(H,27,29)(H,28,30).
What are the key properties of methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate?
methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate has a molecular weight of 470.88 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate is sourced from PubChem (CID 66877445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).