[4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate

C28H43NO4 — CID 168837448

IUPAC[4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)NC2CCC(OC(=O)C(C)CC)CC2)cc1
InChIInChI=1S/C28H43NO4/c1-4-6-7-8-9-10-21-32-25-16-11-23(12-17-25)13-20-27(30)29-24-14-18-26(19-15-24)33-28(31)22(3)5-2/h11-13,16-17,20,22,24,26H,4-10,14-15,18-19,21H2,1-3H3,(H,29,30)/b20-13+
InChIKeyDLPSXZAAKHOSME-DEDYPNTBSA-N
MW457.66 g/mol
LogP6.46
Rot. Bonds14

About [4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate

[4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate (PubChem CID 168837448) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is [4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate
PubChem CID168837448
Molecular FormulaC28H43NO4
Molecular Weight457.66 g/mol
Exact Mass457.32
IUPAC Name[4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)NC2CCC(OC(=O)C(C)CC)CC2)cc1
InChIInChI=1S/C28H43NO4/c1-4-6-7-8-9-10-21-32-25-16-11-23(12-17-25)13-20-27(30)29-24-14-18-26(19-15-24)33-28(31)22(3)5-2/h11-13,16-17,20,22,24,26H,4-10,14-15,18-19,21H2,1-3H3,(H,29,30)/b20-13+
InChIKeyDLPSXZAAKHOSME-DEDYPNTBSA-N
XLogP6.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 164740849
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
[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-octoxyphenyl)prop-2-enoate
CID 160726745
[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate
CID 162483593
[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
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-N-(1-phenylpiperidin-4-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 75405131
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767527
(E)-3-(4-ethoxyphenyl)-N-pyrrolidin-3-ylprop-2-enamide
CID 82176955

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate?
The IUPAC name of [4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate (CID 168837448) is [4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate.
What is the SMILES notation for [4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate?
The canonical SMILES for [4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate is CCCCCCCCOc1ccc(/C=C/C(=O)NC2CCC(OC(=O)C(C)CC)CC2)cc1.
What is the InChIKey of [4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate?
The InChIKey is DLPSXZAAKHOSME-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H43NO4/c1-4-6-7-8-9-10-21-32-25-16-11-23(12-17-25)13-20-27(30)29-24-14-18-26(19-15-24)33-28(31)22(3)5-2/h11-13,16-17,20,22,24,26H,4-10,14-15,18-19,21H2,1-3H3,(H,29,30)/b20-13+.
What are the key properties of [4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate?
[4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate has a molecular weight of 457.66 g/mol, XLogP of 6.46, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate is sourced from PubChem (CID 168837448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).