ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate

C24H22FN5O4 — CID 67362790

IUPACethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2nn[nH]n2)c(F)c1)NC(=O)c1occc1-c1cccc(C)c1
InChIInChI=1S/C24H22FN5O4/c1-3-33-24(32)20(13-15-7-8-18(19(25)12-15)22-27-29-30-28-22)26-23(31)21-17(9-10-34-21)16-6-4-5-14(2)11-16/h4-12,20H,3,13H2,1-2H3,(H,26,31)(H,27,28,29,30)
InChIKeyJHLVESPFYZYKSH-UHFFFAOYSA-N
MW463.47 g/mol
LogP3.48
Rot. Bonds8

About ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate

ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate (PubChem CID 67362790) has the molecular formula C24H22FN5O4 and a molecular weight of 463.47 g/mol. Its IUPAC name is ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate
PubChem CID67362790
Molecular FormulaC24H22FN5O4
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC Nameethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2nn[nH]n2)c(F)c1)NC(=O)c1occc1-c1cccc(C)c1
InChIInChI=1S/C24H22FN5O4/c1-3-33-24(32)20(13-15-7-8-18(19(25)12-15)22-27-29-30-28-22)26-23(31)21-17(9-10-34-21)16-6-4-5-14(2)11-16/h4-12,20H,3,13H2,1-2H3,(H,26,31)(H,27,28,29,30)
InChIKeyJHLVESPFYZYKSH-UHFFFAOYSA-N
XLogP3.48
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate (CID 67362790) is ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate is CCOC(=O)C(Cc1ccc(-c2nn[nH]n2)c(F)c1)NC(=O)c1occc1-c1cccc(C)c1.
What is the InChIKey of ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate?
The InChIKey is JHLVESPFYZYKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4/c1-3-33-24(32)20(13-15-7-8-18(19(25)12-15)22-27-29-30-28-22)26-23(31)21-17(9-10-34-21)16-6-4-5-14(2)11-16/h4-12,20H,3,13H2,1-2H3,(H,26,31)(H,27,28,29,30).
What are the key properties of ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate?
ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate has a molecular weight of 463.47 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67362790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).