4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate

C21H28NO5- — CID 7226930

IUPAC4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C21H29NO5/c1-21(2,3)15-6-10-17(11-7-15)27-19(24)13-12-18(23)22-16-8-4-14(5-9-16)20(25)26/h4-5,8-9,15,17H,6-7,10-13H2,1-3H3,(H,22,23)(H,25,26)/p-1
InChIKeyCNBAHGIVARSBTD-UHFFFAOYSA-M
MW374.46 g/mol
LogP2.92
Rot. Bonds6

About 4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate

4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate (PubChem CID 7226930) has the molecular formula C21H28NO5- and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate
PubChem CID7226930
Molecular FormulaC21H28NO5-
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C21H29NO5/c1-21(2,3)15-6-10-17(11-7-15)27-19(24)13-12-18(23)22-16-8-4-14(5-9-16)20(25)26/h4-5,8-9,15,17H,6-7,10-13H2,1-3H3,(H,22,23)(H,25,26)/p-1
InChIKeyCNBAHGIVARSBTD-UHFFFAOYSA-M
XLogP2.92
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate?
The IUPAC name of 4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate (CID 7226930) is 4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for 4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for 4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate is CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccc(C(=O)[O-])cc2)CC1.
What is the InChIKey of 4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate?
The InChIKey is CNBAHGIVARSBTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29NO5/c1-21(2,3)15-6-10-17(11-7-15)27-19(24)13-12-18(23)22-16-8-4-14(5-9-16)20(25)26/h4-5,8-9,15,17H,6-7,10-13H2,1-3H3,(H,22,23)(H,25,26)/p-1.
What are the key properties of 4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate?
4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate has a molecular weight of 374.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 7226930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).