2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane

C23H20ClNO4 — CID 142810900

IUPAC2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
SMILESCC.O=C(O)C(Oc1ccc(Cl)cc1-c1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C21H14ClNO4.C2H6/c22-14-10-11-17(26-19(21(24)25)13-6-2-1-3-7-13)15(12-14)20-23-16-8-4-5-9-18(16)27-20;1-2/h1-12,19H,(H,24,25);1-2H3
InChIKeyJFURKMXTSJQFBB-UHFFFAOYSA-N
MW409.87 g/mol
LogP6.38
Rot. Bonds5

About 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane

2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane (PubChem CID 142810900) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane.

Molecular Properties

Compound Name2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
PubChem CID142810900
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
SMILESCC.O=C(O)C(Oc1ccc(Cl)cc1-c1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C21H14ClNO4.C2H6/c22-14-10-11-17(26-19(21(24)25)13-6-2-1-3-7-13)15(12-14)20-23-16-8-4-5-9-18(16)27-20;1-2/h1-12,19H,(H,24,25);1-2H3
InChIKeyJFURKMXTSJQFBB-UHFFFAOYSA-N
XLogP6.38
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540518
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate
CID 23540864
2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid
CID 142810744
2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid
CID 68982927
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate
CID 23540851
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate
CID 23540738
(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
CID 159533564
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2953604
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2200168
2-(2-bromo-4-chlorophenoxy)-2-phenylacetic acid
CID 22683110
2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 22683206

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane?
The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane (CID 142810900) is 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane.
What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane?
The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane is CC.O=C(O)C(Oc1ccc(Cl)cc1-c1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane?
The InChIKey is JFURKMXTSJQFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO4.C2H6/c22-14-10-11-17(26-19(21(24)25)13-6-2-1-3-7-13)15(12-14)20-23-16-8-4-5-9-18(16)27-20;1-2/h1-12,19H,(H,24,25);1-2H3.
What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane?
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane has a molecular weight of 409.87 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane is sourced from PubChem (CID 142810900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).