(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate

C21H30F2O3 — CID 19103489

IUPAC(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(OC(=O)C2CCC(CCC)CC2)c(F)c1F
InChIInChI=1S/C21H30F2O3/c1-3-5-6-14-25-17-12-13-18(20(23)19(17)22)26-21(24)16-10-8-15(7-4-2)9-11-16/h12-13,15-16H,3-11,14H2,1-2H3
InChIKeyPYYXRALHBCPNDD-UHFFFAOYSA-N
MW368.46 g/mol
LogP6.05
Rot. Bonds9

About (2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate

(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate (PubChem CID 19103489) has the molecular formula C21H30F2O3 and a molecular weight of 368.46 g/mol. Its IUPAC name is (2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
PubChem CID19103489
Molecular FormulaC21H30F2O3
Molecular Weight368.46 g/mol
Exact Mass368.22
IUPAC Name(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(OC(=O)C2CCC(CCC)CC2)c(F)c1F
InChIInChI=1S/C21H30F2O3/c1-3-5-6-14-25-17-12-13-18(20(23)19(17)22)26-21(24)16-10-8-15(7-4-2)9-11-16/h12-13,15-16H,3-11,14H2,1-2H3
InChIKeyPYYXRALHBCPNDD-UHFFFAOYSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 14549103
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 3971090
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 90161481
(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
CID 558255

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate (CID 19103489) is (2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate is CCCCCOc1ccc(OC(=O)C2CCC(CCC)CC2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate?
The InChIKey is PYYXRALHBCPNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O3/c1-3-5-6-14-25-17-12-13-18(20(23)19(17)22)26-21(24)16-10-8-15(7-4-2)9-11-16/h12-13,15-16H,3-11,14H2,1-2H3.
What are the key properties of (2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate?
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 19103489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).