7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate

C28H36O2 — CID 141004500

IUPAC7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCCCC1CCC(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H36O2/c1-3-28(29)30-22(2)10-6-4-7-11-23-14-16-25(17-15-23)27-20-18-26(19-21-27)24-12-8-5-9-13-24/h3,5,8-9,12-13,18-23,25H,1,4,6-7,10-11,14-17H2,2H3
InChIKeyPDSXTJLIDXKGLV-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.70
Rot. Bonds10

About 7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate

7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate (PubChem CID 141004500) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is 7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate.

Molecular Properties

Compound Name7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate
PubChem CID141004500
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCCCC1CCC(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H36O2/c1-3-28(29)30-22(2)10-6-4-7-11-23-14-16-25(17-15-23)27-20-18-26(19-21-27)24-12-8-5-9-13-24/h3,5,8-9,12-13,18-23,25H,1,4,6-7,10-11,14-17H2,2H3
InChIKeyPDSXTJLIDXKGLV-UHFFFAOYSA-N
XLogP7.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134236388
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid
CID 141405915
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate
CID 18960161
[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate
CID 70520806
3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
CID 18606933

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate?
The IUPAC name of 7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate (CID 141004500) is 7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate.
What is the SMILES notation for 7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate?
The canonical SMILES for 7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate is C=CC(=O)OC(C)CCCCCC1CCC(c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate?
The InChIKey is PDSXTJLIDXKGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O2/c1-3-28(29)30-22(2)10-6-4-7-11-23-14-16-25(17-15-23)27-20-18-26(19-21-27)24-12-8-5-9-13-24/h3,5,8-9,12-13,18-23,25H,1,4,6-7,10-11,14-17H2,2H3.
What are the key properties of 7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate?
7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate has a molecular weight of 404.59 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate is sourced from PubChem (CID 141004500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).