2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid

C28H28ClNO5 — CID 54069686

IUPAC2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid
SMILESCCCc1c(OC(C)CCOc2ccc(CC(=O)O)cc2Cl)cccc1-c1noc2ccccc12
InChIInChI=1S/C28H28ClNO5/c1-3-7-20-21(28-22-8-4-5-10-25(22)35-30-28)9-6-11-24(20)34-18(2)14-15-33-26-13-12-19(16-23(26)29)17-27(31)32/h4-6,8-13,16,18H,3,7,14-15,17H2,1-2H3,(H,31,32)
InChIKeyMFNHRCOOHCXPAC-UHFFFAOYSA-N
MW493.99 g/mol
LogP6.96
Rot. Bonds11

About 2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid

2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid (PubChem CID 54069686) has the molecular formula C28H28ClNO5 and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid
PubChem CID54069686
Molecular FormulaC28H28ClNO5
Molecular Weight493.99 g/mol
Exact Mass493.17
IUPAC Name2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid
SMILESCCCc1c(OC(C)CCOc2ccc(CC(=O)O)cc2Cl)cccc1-c1noc2ccccc12
InChIInChI=1S/C28H28ClNO5/c1-3-7-20-21(28-22-8-4-5-10-25(22)35-30-28)9-6-11-24(20)34-18(2)14-15-33-26-13-12-19(16-23(26)29)17-27(31)32/h4-6,8-13,16,18H,3,7,14-15,17H2,1-2H3,(H,31,32)
InChIKeyMFNHRCOOHCXPAC-UHFFFAOYSA-N
XLogP6.96
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid?
The IUPAC name of 2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid (CID 54069686) is 2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid is CCCc1c(OC(C)CCOc2ccc(CC(=O)O)cc2Cl)cccc1-c1noc2ccccc12.
What is the InChIKey of 2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid?
The InChIKey is MFNHRCOOHCXPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO5/c1-3-7-20-21(28-22-8-4-5-10-25(22)35-30-28)9-6-11-24(20)34-18(2)14-15-33-26-13-12-19(16-23(26)29)17-27(31)32/h4-6,8-13,16,18H,3,7,14-15,17H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid?
2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid has a molecular weight of 493.99 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid is sourced from PubChem (CID 54069686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).