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

C26H33NO5 — CID 11178156

IUPAC(2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid
SMILESCCCc1cc2c(oc(=O)n2CC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H33NO5/c1-6-9-19-15-21-24(32-26(30)27(21)8-3)20(10-7-2)22(19)31-23(25(28)29)18-13-11-17(12-14-18)16(4)5/h11-16,23H,6-10H2,1-5H3,(H,28,29)/t23-/m0/s1
InChIKeyWEQANHSKIULRFP-QHCPKHFHSA-N
MW439.55 g/mol
LogP5.85
Rot. Bonds10

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

(2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid (PubChem CID 11178156) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is (2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid
PubChem CID11178156
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name(2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid
SMILESCCCc1cc2c(oc(=O)n2CC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H33NO5/c1-6-9-19-15-21-24(32-26(30)27(21)8-3)20(10-7-2)22(19)31-23(25(28)29)18-13-11-17(12-14-18)16(4)5/h11-16,23H,6-10H2,1-5H3,(H,28,29)/t23-/m0/s1
InChIKeyWEQANHSKIULRFP-QHCPKHFHSA-N
XLogP5.85
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?
The IUPAC name of (2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid (CID 11178156) is (2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?
The canonical SMILES for (2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid is CCCc1cc2c(oc(=O)n2CC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?
The InChIKey is WEQANHSKIULRFP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33NO5/c1-6-9-19-15-21-24(32-26(30)27(21)8-3)20(10-7-2)22(19)31-23(25(28)29)18-13-11-17(12-14-18)16(4)5/h11-16,23H,6-10H2,1-5H3,(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?
(2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid has a molecular weight of 439.55 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid is sourced from PubChem (CID 11178156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).