(2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid

C28H37NO5 — CID 11419960

IUPAC(2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid
SMILESCCCc1cc2c(=O)n(C(C)C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C28H37NO5/c1-7-9-21-16-23-26(34-29(18(5)6)27(23)30)22(10-8-2)24(21)33-25(28(31)32)20-13-11-19(12-14-20)15-17(3)4/h11-14,16-18,25H,7-10,15H2,1-6H3,(H,31,32)/t25-/m0/s1
InChIKeyBAQTWFGAUSSHPN-VWLOTQADSA-N
MW467.61 g/mol
LogP6.48
Rot. Bonds11

About (2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid

(2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid (PubChem CID 11419960) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid
PubChem CID11419960
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name(2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid
SMILESCCCc1cc2c(=O)n(C(C)C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C28H37NO5/c1-7-9-21-16-23-26(34-29(18(5)6)27(23)30)22(10-8-2)24(21)33-25(28(31)32)20-13-11-19(12-14-20)15-17(3)4/h11-14,16-18,25H,7-10,15H2,1-6H3,(H,31,32)/t25-/m0/s1
InChIKeyBAQTWFGAUSSHPN-VWLOTQADSA-N
XLogP6.48
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid (CID 11419960) is (2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid is CCCc1cc2c(=O)n(C(C)C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(CC(C)C)cc1.
What is the InChIKey of (2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid?
The InChIKey is BAQTWFGAUSSHPN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37NO5/c1-7-9-21-16-23-26(34-29(18(5)6)27(23)30)22(10-8-2)24(21)33-25(28(31)32)20-13-11-19(12-14-20)15-17(3)4/h11-14,16-18,25H,7-10,15H2,1-6H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid?
(2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid has a molecular weight of 467.61 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-methylpropyl)phenyl]-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]acetic acid is sourced from PubChem (CID 11419960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).