2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid

C20H20ClNO4 — CID 10177377

IUPAC2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid
SMILESCCCc1c(OC(C(=O)O)c2ccccc2)c(Cl)cc2c(CC)noc12
InChIInChI=1S/C20H20ClNO4/c1-3-8-13-18-14(16(4-2)22-26-18)11-15(21)19(13)25-17(20(23)24)12-9-6-5-7-10-12/h5-7,9-11,17H,3-4,8H2,1-2H3,(H,23,24)
InChIKeyWMHHNFBHKPBUTJ-UHFFFAOYSA-N
MW373.84 g/mol
LogP5.20
Rot. Bonds7

About 2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid

2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid (PubChem CID 10177377) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid
PubChem CID10177377
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid
SMILESCCCc1c(OC(C(=O)O)c2ccccc2)c(Cl)cc2c(CC)noc12
InChIInChI=1S/C20H20ClNO4/c1-3-8-13-18-14(16(4-2)22-26-18)11-15(21)19(13)25-17(20(23)24)12-9-6-5-7-10-12/h5-7,9-11,17H,3-4,8H2,1-2H3,(H,23,24)
InChIKeyWMHHNFBHKPBUTJ-UHFFFAOYSA-N
XLogP5.20
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.84
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid?
The IUPAC name of 2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid (CID 10177377) is 2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid?
The canonical SMILES for 2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid is CCCc1c(OC(C(=O)O)c2ccccc2)c(Cl)cc2c(CC)noc12.
What is the InChIKey of 2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid?
The InChIKey is WMHHNFBHKPBUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-3-8-13-18-14(16(4-2)22-26-18)11-15(21)19(13)25-17(20(23)24)12-9-6-5-7-10-12/h5-7,9-11,17H,3-4,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid?
2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid has a molecular weight of 373.84 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid is sourced from PubChem (CID 10177377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).