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

C24H22FN5O4 — CID 66630749

IUPACethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2nn[nH]n2)c(F)c1)NC(=O)c1ccc(-c2ccc(C)cc2)o1
InChIInChI=1S/C24H22FN5O4/c1-3-33-24(32)19(13-15-6-9-17(18(25)12-15)22-27-29-30-28-22)26-23(31)21-11-10-20(34-21)16-7-4-14(2)5-8-16/h4-12,19H,3,13H2,1-2H3,(H,26,31)(H,27,28,29,30)
InChIKeyOYSDTIPTVNMEPK-UHFFFAOYSA-N
MW463.47 g/mol
LogP3.48
Rot. Bonds8

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

ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate (PubChem CID 66630749) 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-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate
PubChem CID66630749
Molecular FormulaC24H22FN5O4
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC Nameethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2nn[nH]n2)c(F)c1)NC(=O)c1ccc(-c2ccc(C)cc2)o1
InChIInChI=1S/C24H22FN5O4/c1-3-33-24(32)19(13-15-6-9-17(18(25)12-15)22-27-29-30-28-22)26-23(31)21-11-10-20(34-21)16-7-4-14(2)5-8-16/h4-12,19H,3,13H2,1-2H3,(H,26,31)(H,27,28,29,30)
InChIKeyOYSDTIPTVNMEPK-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

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

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Related Compounds

methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate
CID 66630459
3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
CID 53374812
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
CID 53374510
methyl 2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-4-methylpentanoate
CID 3646174
[2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate
CID 58032310
N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 118576358
5-(4-fluorophenyl)-N-propan-2-ylfuran-2-carboxamide
CID 4290851
3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid
CID 58032431
ethyl (2R)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)propanoate
CID 66813442
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 58032247
(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid
CID 68600852

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate (CID 66630749) is ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate is CCOC(=O)C(Cc1ccc(-c2nn[nH]n2)c(F)c1)NC(=O)c1ccc(-c2ccc(C)cc2)o1.
What is the InChIKey of ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate?
The InChIKey is OYSDTIPTVNMEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4/c1-3-33-24(32)19(13-15-6-9-17(18(25)12-15)22-27-29-30-28-22)26-23(31)21-11-10-20(34-21)16-7-4-14(2)5-8-16/h4-12,19H,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-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate?
ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-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-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate is sourced from PubChem (CID 66630749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).