2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide

C32H41ClFN3O5 — CID 159992349

IUPAC2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide
SMILESCCOCc1nc2cc(F)ccc2n1C(C(=O)NC1CCCCC1)C1CCCCC1.O=C(O)COc1ccccc1Cl
InChIInChI=1S/C24H34FN3O2.C8H7ClO3/c1-2-30-16-22-27-20-15-18(25)13-14-21(20)28(22)23(17-9-5-3-6-10-17)24(29)26-19-11-7-4-8-12-19;9-6-3-1-2-4-7(6)12-5-8(10)11/h13-15,17,19,23H,2-12,16H2,1H3,(H,26,29);1-4H,5H2,(H,10,11)
InChIKeyOHCKUEXAYYVEFJ-UHFFFAOYSA-N
MW602.15 g/mol
LogP7.09
Rot. Bonds10

About 2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide

2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide (PubChem CID 159992349) has the molecular formula C32H41ClFN3O5 and a molecular weight of 602.15 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide
PubChem CID159992349
Molecular FormulaC32H41ClFN3O5
Molecular Weight602.15 g/mol
Exact Mass601.27
IUPAC Name2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide
SMILESCCOCc1nc2cc(F)ccc2n1C(C(=O)NC1CCCCC1)C1CCCCC1.O=C(O)COc1ccccc1Cl
InChIInChI=1S/C24H34FN3O2.C8H7ClO3/c1-2-30-16-22-27-20-15-18(25)13-14-21(20)28(22)23(17-9-5-3-6-10-17)24(29)26-19-11-7-4-8-12-19;9-6-3-1-2-4-7(6)12-5-8(10)11/h13-15,17,19,23H,2-12,16H2,1H3,(H,26,29);1-4H,5H2,(H,10,11)
InChIKeyOHCKUEXAYYVEFJ-UHFFFAOYSA-N
XLogP7.09
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.15
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide (CID 159992349) is 2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide is CCOCc1nc2cc(F)ccc2n1C(C(=O)NC1CCCCC1)C1CCCCC1.O=C(O)COc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide?
The InChIKey is OHCKUEXAYYVEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O2.C8H7ClO3/c1-2-30-16-22-27-20-15-18(25)13-14-21(20)28(22)23(17-9-5-3-6-10-17)24(29)26-19-11-7-4-8-12-19;9-6-3-1-2-4-7(6)12-5-8(10)11/h13-15,17,19,23H,2-12,16H2,1H3,(H,26,29);1-4H,5H2,(H,10,11).
What are the key properties of 2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide?
2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide has a molecular weight of 602.15 g/mol, XLogP of 7.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)acetic acid;N,2-dicyclohexyl-2-[2-(ethoxymethyl)-5-fluorobenzimidazol-1-yl]acetamide is sourced from PubChem (CID 159992349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).