4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate

C24H30FO2- — CID 53429816

IUPAC4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate
SMILESCCCCCC1CCC(C2(F)C=CC(C(=O)[O-])=C(c3ccccc3)C2)CC1
InChIInChI=1S/C24H31FO2/c1-2-3-5-8-18-11-13-20(14-12-18)24(25)16-15-21(23(26)27)22(17-24)19-9-6-4-7-10-19/h4,6-7,9-10,15-16,18,20H,2-3,5,8,11-14,17H2,1H3,(H,26,27)/p-1
InChIKeyUOTCKXRRXHLPAK-UHFFFAOYSA-M
MW369.50 g/mol
LogP5.24
Rot. Bonds7

About 4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate

4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 53429816) has the molecular formula C24H30FO2- and a molecular weight of 369.50 g/mol. Its IUPAC name is 4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate
PubChem CID53429816
Molecular FormulaC24H30FO2-
Molecular Weight369.50 g/mol
Exact Mass369.22
IUPAC Name4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate
SMILESCCCCCC1CCC(C2(F)C=CC(C(=O)[O-])=C(c3ccccc3)C2)CC1
InChIInChI=1S/C24H31FO2/c1-2-3-5-8-18-11-13-20(14-12-18)24(25)16-15-21(23(26)27)22(17-24)19-9-6-4-7-10-19/h4,6-7,9-10,15-16,18,20H,2-3,5,8,11-14,17H2,1H3,(H,26,27)/p-1
InChIKeyUOTCKXRRXHLPAK-UHFFFAOYSA-M
XLogP5.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene
CID 174634608
5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol
CID 175175584
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
4-(2-fluorophenyl)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67676280
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67659368
1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate
CID 46864047
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
4-pentylcyclohexane-1-carboxylate
CID 6993970
sodium 4-pentylcyclohexane-1-carboxylate
CID 156501187
4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 57165971
hexane;pentylcyclopropane
CID 159592467

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of 4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate (CID 53429816) is 4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for 4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for 4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate is CCCCCC1CCC(C2(F)C=CC(C(=O)[O-])=C(c3ccccc3)C2)CC1.
What is the InChIKey of 4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is UOTCKXRRXHLPAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31FO2/c1-2-3-5-8-18-11-13-20(14-12-18)24(25)16-15-21(23(26)27)22(17-24)19-9-6-4-7-10-19/h4,6-7,9-10,15-16,18,20H,2-3,5,8,11-14,17H2,1H3,(H,26,27)/p-1.
What are the key properties of 4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate?
4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 369.50 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 53429816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).