2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane

C16H14ClNO3 — CID 66706315

IUPAC2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
SMILESC.O=C(O)Cc1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C15H10ClNO3.CH4/c16-11-4-2-10(3-5-11)15-17-12-7-9(8-14(18)19)1-6-13(12)20-15;/h1-7H,8H2,(H,18,19);1H4
InChIKeyCDDNKDQPZDVGEG-UHFFFAOYSA-N
MW303.75 g/mol
LogP4.41
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane

2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane (PubChem CID 66706315) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
PubChem CID66706315
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
SMILESC.O=C(O)Cc1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C15H10ClNO3.CH4/c16-11-4-2-10(3-5-11)15-17-12-7-9(8-14(18)19)1-6-13(12)20-15;/h1-7H,8H2,(H,18,19);1H4
InChIKeyCDDNKDQPZDVGEG-UHFFFAOYSA-N
XLogP4.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
CID 82036585
azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
CID 21149529
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156
2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341099
2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid
CID 142716014
2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 142438524
2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341108
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane?
The IUPAC name of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane (CID 66706315) is 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane is C.O=C(O)Cc1ccc2oc(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane?
The InChIKey is CDDNKDQPZDVGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3.CH4/c16-11-4-2-10(3-5-11)15-17-12-7-9(8-14(18)19)1-6-13(12)20-15;/h1-7H,8H2,(H,18,19);1H4.
What are the key properties of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane?
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane has a molecular weight of 303.75 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane is sourced from PubChem (CID 66706315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).