4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate

4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate (PubChem CID 159223048) has the molecular formula C80H88N6O12 and a molecular weight of 1325.61 g/mol. Its IUPAC name is 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Name	4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate
PubChem CID	159223048
Molecular Formula	C80H88N6O12
Molecular Weight	1325.61 g/mol
Exact Mass	1324.65
IUPAC Name	4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate
SMILES	C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)OC)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChI	InChI=1S/C28H32N2O4.C27H30N2O4.C25H26N2O4/c1-5-22-18-29-25(30-22)24(31)16-20-6-7-21(28(26(32)33-4)12-14-34-15-13-28)17-23(20)19-8-10-27(2,3)11-9-19;1-4-21-17-28-24(29-21)23(30)15-19-5-6-20(27(25(31)32)11-13-33-14-12-27)16-22(19)18-7-9-26(2,3)10-8-18;1-2-20-16-26-23(27-20)22(28)14-18-8-9-19(15-21(18)17-6-4-3-5-7-17)25(24(29)30)10-12-31-13-11-25/h1,6-8,17-18H,9-16H2,2-4H3,(H,29,30);1,5-7,16-17H,8-15H2,2-3H3,(H,28,29)(H,31,32);1,6,8-9,15-16H,3-5,7,10-14H2,(H,26,27)(H,29,30)
InChIKey	KRYATPSUQABFTN-UHFFFAOYSA-N
XLogP	13.08
TPSA	265.84 Å²
H-Bond Donors	5
H-Bond Acceptors	13
Rotatable Bonds	18
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.61
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Analyze 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate?

The IUPAC name of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate (CID 159223048) is 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate.

What is the SMILES notation for 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate?

The canonical SMILES for 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate is C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)OC)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate?

The InChIKey is KRYATPSUQABFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4.C27H30N2O4.C25H26N2O4/c1-5-22-18-29-25(30-22)24(31)16-20-6-7-21(28(26(32)33-4)12-14-34-15-13-28)17-23(20)19-8-10-27(2,3)11-9-19;1-4-21-17-28-24(29-21)23(30)15-19-5-6-20(27(25(31)32)11-13-33-14-12-27)16-22(19)18-7-9-26(2,3)10-8-18;1-2-20-16-26-23(27-20)22(28)14-18-8-9-19(15-21(18)17-6-4-3-5-7-17)25(24(29)30)10-12-31-13-11-25/h1,6-8,17-18H,9-16H2,2-4H3,(H,29,30);1,5-7,16-17H,8-15H2,2-3H3,(H,28,29)(H,31,32);1,6,8-9,15-16H,3-5,7,10-14H2,(H,26,27)(H,29,30).

What are the key properties of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate?

Where does this data come from?

All data for 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 159223048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).