2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid

C21H25NO5 — CID 2916080

IUPAC2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid
SMILESCC(C)(C)c1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)14-8-10-16(11-9-14)27-13-15(23)12-22-19(24)17-6-4-5-7-18(17)20(25)26/h4-11,15,23H,12-13H2,1-3H3,(H,22,24)(H,25,26)
InChIKeySDKHNHXSAASUNH-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.85
Rot. Bonds7

About 2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid

2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid (PubChem CID 2916080) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid
PubChem CID2916080
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid
SMILESCC(C)(C)c1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)14-8-10-16(11-9-14)27-13-15(23)12-22-19(24)17-6-4-5-7-18(17)20(25)26/h4-11,15,23H,12-13H2,1-3H3,(H,22,24)(H,25,26)
InChIKeySDKHNHXSAASUNH-UHFFFAOYSA-N
XLogP2.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 137653251
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CID 1811005
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CID 77050677
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CID 3081027
CID 3081027
CID 2274112
CID 2274112
CID 2914864
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CID 15569840
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CID 15578620
CID 15578620

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid (CID 2916080) is 2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid is CC(C)(C)c1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid?
The InChIKey is SDKHNHXSAASUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)14-8-10-16(11-9-14)27-13-15(23)12-22-19(24)17-6-4-5-7-18(17)20(25)26/h4-11,15,23H,12-13H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid?
2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid has a molecular weight of 371.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2916080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).