2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid

C22H16FN3O4 — CID 70985052

IUPAC2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)c3nc4ccccc4[nH]3)cc2)c(F)c1
InChIInChI=1S/C22H16FN3O4/c23-16-11-13(12-20(27)28)5-10-19(16)30-15-8-6-14(7-9-15)24-22(29)21-25-17-3-1-2-4-18(17)26-21/h1-11H,12H2,(H,24,29)(H,25,26)(H,27,28)
InChIKeyZYTSVISQVDJXIN-UHFFFAOYSA-N
MW405.39 g/mol
LogP4.37
Rot. Bonds6

About 2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid

2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid (PubChem CID 70985052) has the molecular formula C22H16FN3O4 and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid
PubChem CID70985052
Molecular FormulaC22H16FN3O4
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC Name2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)c3nc4ccccc4[nH]3)cc2)c(F)c1
InChIInChI=1S/C22H16FN3O4/c23-16-11-13(12-20(27)28)5-10-19(16)30-15-8-6-14(7-9-15)24-22(29)21-25-17-3-1-2-4-18(17)26-21/h1-11H,12H2,(H,24,29)(H,25,26)(H,27,28)
InChIKeyZYTSVISQVDJXIN-UHFFFAOYSA-N
XLogP4.37
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9817808
2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol
CID 9839919
3-({[4-({2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazol-6-yl}oxy)phenyl]carbamoyl}amino)benzoic acid
CID 10276395
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135559122
methyl N-{6-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}methyl)phenoxy]-1H-1,3-benzodiazol-2-yl}carbamate
CID 17755746
2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 9923564
3-[4-(5-Carbamoyl-1H-benzoimidazol-2-yl)-phenoxy]-benzoic acid
CID 10133911
N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]acetamide
CID 20703880
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 1509371
methyl N-[6-(4-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 17755327
1-(1H-benzimidazol-2-ylmethoxy)-3-(4-methoxyphenyl)quinoxalin-2(1H)-one 4-oxide
CID 1936310
N-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 2083287

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid (CID 70985052) is 2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(NC(=O)c3nc4ccccc4[nH]3)cc2)c(F)c1.
What is the InChIKey of 2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid?
The InChIKey is ZYTSVISQVDJXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4/c23-16-11-13(12-20(27)28)5-10-19(16)30-15-8-6-14(7-9-15)24-22(29)21-25-17-3-1-2-4-18(17)26-21/h1-11H,12H2,(H,24,29)(H,25,26)(H,27,28).
What are the key properties of 2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid?
2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid has a molecular weight of 405.39 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 70985052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).