(2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate

C29H43F3O3 — CID 118316592

IUPAC(2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate
SMILESCCCCCCCOc1ccc(OC(=O)C2CCC(/C=C\CCCCCCCF)CC2)c(F)c1F
InChIInChI=1S/C29H43F3O3/c1-2-3-4-10-13-22-34-25-19-20-26(28(32)27(25)31)35-29(33)24-17-15-23(16-18-24)14-11-8-6-5-7-9-12-21-30/h11,14,19-20,23-24H,2-10,12-13,15-18,21-22H2,1H3/b14-11-
InChIKeyOMKFIDUXOYJVRR-KAMYIIQDSA-N
MW496.65 g/mol
LogP8.89
Rot. Bonds17

About (2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate

(2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate (PubChem CID 118316592) has the molecular formula C29H43F3O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is (2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate
PubChem CID118316592
Molecular FormulaC29H43F3O3
Molecular Weight496.65 g/mol
Exact Mass496.32
IUPAC Name(2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate
SMILESCCCCCCCOc1ccc(OC(=O)C2CCC(/C=C\CCCCCCCF)CC2)c(F)c1F
InChIInChI=1S/C29H43F3O3/c1-2-3-4-10-13-22-34-25-19-20-26(28(32)27(25)31)35-29(33)24-17-15-23(16-18-24)14-11-8-6-5-7-9-12-21-30/h11,14,19-20,23-24H,2-10,12-13,15-18,21-22H2,1H3/b14-11-
InChIKeyOMKFIDUXOYJVRR-KAMYIIQDSA-N
XLogP8.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[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
1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118316648
(4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate
CID 67806421
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
CID 67857417
[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
CID 54225781
(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20705670
1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
CID 153282559
(4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate
CID 118316591

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate (CID 118316592) is (2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate is CCCCCCCOc1ccc(OC(=O)C2CCC(/C=C\CCCCCCCF)CC2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate?
The InChIKey is OMKFIDUXOYJVRR-KAMYIIQDSA-N. The full InChI is InChI=1S/C29H43F3O3/c1-2-3-4-10-13-22-34-25-19-20-26(28(32)27(25)31)35-29(33)24-17-15-23(16-18-24)14-11-8-6-5-7-9-12-21-30/h11,14,19-20,23-24H,2-10,12-13,15-18,21-22H2,1H3/b14-11-.
What are the key properties of (2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate?
(2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate has a molecular weight of 496.65 g/mol, XLogP of 8.89, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118316592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).