1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

C30H25FN4O3 — CID 58472517

IUPAC1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5nn[nH]n5)CC4)ccc3C)cc12
InChIInChI=1S/C30H25FN4O3/c1-3-24(36)27-23-14-19(8-11-26(23)38-28(27)18-6-9-21(31)10-7-18)22-15-20(5-4-17(22)2)25(37)16-30(12-13-30)29-32-34-35-33-29/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,32,33,34,35)
InChIKeyMTYWWFMCFXSSDZ-UHFFFAOYSA-N
MW508.55 g/mol
LogP6.62
Rot. Bonds8

About 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472517) has the molecular formula C30H25FN4O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
PubChem CID58472517
Molecular FormulaC30H25FN4O3
Molecular Weight508.55 g/mol
Exact Mass508.19
IUPAC Name1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5nn[nH]n5)CC4)ccc3C)cc12
InChIInChI=1S/C30H25FN4O3/c1-3-24(36)27-23-14-19(8-11-26(23)38-28(27)18-6-9-21(31)10-7-18)22-15-20(5-4-17(22)2)25(37)16-30(12-13-30)29-32-34-35-33-29/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,32,33,34,35)
InChIKeyMTYWWFMCFXSSDZ-UHFFFAOYSA-N
XLogP6.62
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (CID 58472517) is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5nn[nH]n5)CC4)ccc3C)cc12.
What is the InChIKey of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The InChIKey is MTYWWFMCFXSSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O3/c1-3-24(36)27-23-14-19(8-11-26(23)38-28(27)18-6-9-21(31)10-7-18)22-15-20(5-4-17(22)2)25(37)16-30(12-13-30)29-32-34-35-33-29/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,32,33,34,35).
What are the key properties of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one has a molecular weight of 508.55 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(2H-tetrazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).