ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate

C21H24FNO3 — CID 127038538

IUPACethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO3/c1-3-17(21(25)26-4-2)13-15-5-9-18(10-6-15)20(24)23-14-16-7-11-19(22)12-8-16/h5-12,17H,3-4,13-14H2,1-2H3,(H,23,24)
InChIKeyUILFXRVULPWIAC-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.89
Rot. Bonds8

About ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate

ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate (PubChem CID 127038538) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate
PubChem CID127038538
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Nameethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO3/c1-3-17(21(25)26-4-2)13-15-5-9-18(10-6-15)20(24)23-14-16-7-11-19(22)12-8-16/h5-12,17H,3-4,13-14H2,1-2H3,(H,23,24)
InChIKeyUILFXRVULPWIAC-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 531438
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N-(3-phenylpropyl)-4-(propan-2-yl)benzamide
CID 2169905
N-benzoyl-phenylalanine methyl ester
CID 569674
Phenacyl 3-benzamidopropanoate
CID 2556661
2,N-Dibenzyl-malonamic acid ethyl ester
CID 2836855
[2-[4-(2-Acetamidoethyl)phenyl]-2-oxoethyl] cyclohexanecarboxylate
CID 9502218
N-[1-(4-ethylphenyl)ethyl]-4-fluorobenzamide
CID 3693136
3-(4-Tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid
CID 4917667
Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
4-tert-butyl-N-[(4-formylphenyl)methyl]benzamide
CID 137644758
Alanine, N-benzoyl-3-phenyl-, cyanomethyl ester, L-
CID 47313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate (CID 127038538) is ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The InChIKey is UILFXRVULPWIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-3-17(21(25)26-4-2)13-15-5-9-18(10-6-15)20(24)23-14-16-7-11-19(22)12-8-16/h5-12,17H,3-4,13-14H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate has a molecular weight of 357.43 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate is sourced from PubChem (CID 127038538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).