4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid

C50H69N3O12 — CID 159216606

IUPAC4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid
SMILESCC.CC(C)(C)C1CCC(OC(=O)Nc2ccc(C(=O)O)cc2)CC1.CCC1CCCCC1OC(=O)Nc1ccc(C(=O)O)cc1.O=C(Nc1ccc(C(=O)O)cc1)OC1CCCCC1
InChIInChI=1S/C18H25NO4.C16H21NO4.C14H17NO4.C2H6/c1-18(2,3)13-6-10-15(11-7-13)23-17(22)19-14-8-4-12(5-9-14)16(20)21;1-2-11-5-3-4-6-14(11)21-16(20)17-13-9-7-12(8-10-13)15(18)19;16-13(17)10-6-8-11(9-7-10)15-14(18)19-12-4-2-1-3-5-12;1-2/h4-5,8-9,13,15H,6-7,10-11H2,1-3H3,(H,19,22)(H,20,21);7-11,14H,2-6H2,1H3,(H,17,20)(H,18,19);6-9,12H,1-5H2,(H,15,18)(H,16,17);1-2H3
InChIKeyKRDOLSZUBXNLGI-UHFFFAOYSA-N
MW904.11 g/mol
LogP12.73
Rot. Bonds10

About 4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid

4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid (PubChem CID 159216606) has the molecular formula C50H69N3O12 and a molecular weight of 904.11 g/mol. Its IUPAC name is 4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid
PubChem CID159216606
Molecular FormulaC50H69N3O12
Molecular Weight904.11 g/mol
Exact Mass903.49
IUPAC Name4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid
SMILESCC.CC(C)(C)C1CCC(OC(=O)Nc2ccc(C(=O)O)cc2)CC1.CCC1CCCCC1OC(=O)Nc1ccc(C(=O)O)cc1.O=C(Nc1ccc(C(=O)O)cc1)OC1CCCCC1
InChIInChI=1S/C18H25NO4.C16H21NO4.C14H17NO4.C2H6/c1-18(2,3)13-6-10-15(11-7-13)23-17(22)19-14-8-4-12(5-9-14)16(20)21;1-2-11-5-3-4-6-14(11)21-16(20)17-13-9-7-12(8-10-13)15(18)19;16-13(17)10-6-8-11(9-7-10)15-14(18)19-12-4-2-1-3-5-12;1-2/h4-5,8-9,13,15H,6-7,10-11H2,1-3H3,(H,19,22)(H,20,21);7-11,14H,2-6H2,1H3,(H,17,20)(H,18,19);6-9,12H,1-5H2,(H,15,18)(H,16,17);1-2H3
InChIKeyKRDOLSZUBXNLGI-UHFFFAOYSA-N
XLogP12.73
TPSA226.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.11
LogP ≤ 512.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid?
The IUPAC name of 4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid (CID 159216606) is 4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid is CC.CC(C)(C)C1CCC(OC(=O)Nc2ccc(C(=O)O)cc2)CC1.CCC1CCCCC1OC(=O)Nc1ccc(C(=O)O)cc1.O=C(Nc1ccc(C(=O)O)cc1)OC1CCCCC1.
What is the InChIKey of 4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid?
The InChIKey is KRDOLSZUBXNLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4.C16H21NO4.C14H17NO4.C2H6/c1-18(2,3)13-6-10-15(11-7-13)23-17(22)19-14-8-4-12(5-9-14)16(20)21;1-2-11-5-3-4-6-14(11)21-16(20)17-13-9-7-12(8-10-13)15(18)19;16-13(17)10-6-8-11(9-7-10)15-14(18)19-12-4-2-1-3-5-12;1-2/h4-5,8-9,13,15H,6-7,10-11H2,1-3H3,(H,19,22)(H,20,21);7-11,14H,2-6H2,1H3,(H,17,20)(H,18,19);6-9,12H,1-5H2,(H,15,18)(H,16,17);1-2H3.
What are the key properties of 4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid?
4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid has a molecular weight of 904.11 g/mol, XLogP of 12.73, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 159216606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).