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

C30H39NO5 — CID 11317892

IUPAC(2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid
SMILESCCCc1cc2c(=O)n(C3CCCCC3)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C30H39NO5/c1-5-10-22-18-25-28(36-31(29(25)32)23-12-8-7-9-13-23)24(11-6-2)26(22)35-27(30(33)34)21-16-14-20(15-17-21)19(3)4/h14-19,23,27H,5-13H2,1-4H3,(H,33,34)/t27-/m0/s1
InChIKeyDORFXNJOHDSOAZ-MHZLTWQESA-N
MW493.64 g/mol
LogP7.33
Rot. Bonds10

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

(2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid (PubChem CID 11317892) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is (2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid
PubChem CID11317892
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name(2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid
SMILESCCCc1cc2c(=O)n(C3CCCCC3)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C30H39NO5/c1-5-10-22-18-25-28(36-31(29(25)32)23-12-8-7-9-13-23)24(11-6-2)26(22)35-27(30(33)34)21-16-14-20(15-17-21)19(3)4/h14-19,23,27H,5-13H2,1-4H3,(H,33,34)/t27-/m0/s1
InChIKeyDORFXNJOHDSOAZ-MHZLTWQESA-N
XLogP7.33
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?
The IUPAC name of (2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid (CID 11317892) is (2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?
The canonical SMILES for (2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid is CCCc1cc2c(=O)n(C3CCCCC3)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?
The InChIKey is DORFXNJOHDSOAZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H39NO5/c1-5-10-22-18-25-28(36-31(29(25)32)23-12-8-7-9-13-23)24(11-6-2)26(22)35-27(30(33)34)21-16-14-20(15-17-21)19(3)4/h14-19,23,27H,5-13H2,1-4H3,(H,33,34)/t27-/m0/s1.
What are the key properties of (2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?
(2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid has a molecular weight of 493.64 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclohexyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid is sourced from PubChem (CID 11317892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).