[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C47H68N2O8 — CID 157144329

IUPAC[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCC(C)(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OC)cc2)CC1.CCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)(C)CC)CC2)cc1
InChIInChI=1S/C25H37NO4.C22H31NO4/c1-5-7-18-29-21-13-8-19(9-14-21)10-17-23(27)30-22-15-11-20(12-16-22)26-24(28)25(3,4)6-2;1-5-22(2,3)21(25)23-17-9-13-19(14-10-17)27-20(24)15-8-16-6-11-18(26-4)12-7-16/h8-10,13-14,17,20,22H,5-7,11-12,15-16,18H2,1-4H3,(H,26,28);6-8,11-12,15,17,19H,5,9-10,13-14H2,1-4H3,(H,23,25)/b17-10+;15-8+
InChIKeyAKNREUSXWVEZAR-AFVJITQFSA-N
MW789.07 g/mol
LogP9.40
Rot. Bonds17

About [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 157144329) has the molecular formula C47H68N2O8 and a molecular weight of 789.07 g/mol. Its IUPAC name is [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID157144329
Molecular FormulaC47H68N2O8
Molecular Weight789.07 g/mol
Exact Mass788.50
IUPAC Name[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCC(C)(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OC)cc2)CC1.CCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)(C)CC)CC2)cc1
InChIInChI=1S/C25H37NO4.C22H31NO4/c1-5-7-18-29-21-13-8-19(9-14-21)10-17-23(27)30-22-15-11-20(12-16-22)26-24(28)25(3,4)6-2;1-5-22(2,3)21(25)23-17-9-13-19(14-10-17)27-20(24)15-8-16-6-11-18(26-4)12-7-16/h8-10,13-14,17,20,22H,5-7,11-12,15-16,18H2,1-4H3,(H,26,28);6-8,11-12,15,17,19H,5,9-10,13-14H2,1-4H3,(H,23,25)/b17-10+;15-8+
InChIKeyAKNREUSXWVEZAR-AFVJITQFSA-N
XLogP9.40
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.07
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

N-cyclohexyl-3-(4-ethoxyphenyl)acrylamide
CID 797113
N-cyclohexyl-4-(4-methylphenoxy)butanamide
CID 1565360
N-cyclohexyl-3-(4-propoxyphenyl)acrylamide
CID 1569005
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-2-yloxy]ethoxy]phenyl]prop-2-enoate
CID 168780146
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)pentoxy]phenyl]prop-2-enoate
CID 168780149
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclohexyl]oxyethoxy]phenyl]prop-2-enoate
CID 168780150
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[2-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate
CID 168780151
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pentoxy]phenyl]prop-2-enoate
CID 168780152
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[3-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate
CID 168780153
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate
CID 168780154
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,4-pentafluorobutoxy)pentoxy]phenyl]prop-2-enoate
CID 168780155
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pentoxy]phenyl]prop-2-enoate
CID 168780159

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 157144329) is [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is CCC(C)(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OC)cc2)CC1.CCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)(C)CC)CC2)cc1.
What is the InChIKey of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is AKNREUSXWVEZAR-AFVJITQFSA-N. The full InChI is InChI=1S/C25H37NO4.C22H31NO4/c1-5-7-18-29-21-13-8-19(9-14-21)10-17-23(27)30-22-15-11-20(12-16-22)26-24(28)25(3,4)6-2;1-5-22(2,3)21(25)23-17-9-13-19(14-10-17)27-20(24)15-8-16-6-11-18(26-4)12-7-16/h8-10,13-14,17,20,22H,5-7,11-12,15-16,18H2,1-4H3,(H,26,28);6-8,11-12,15,17,19H,5,9-10,13-14H2,1-4H3,(H,23,25)/b17-10+;15-8+.
What are the key properties of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 789.07 g/mol, XLogP of 9.40, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 157144329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).