[4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate

C33H34F2O2 — CID 23527498

IUPAC[4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(c2ccc(-c3ccc4c(c3)C(F)(F)c3cc(CCCCC)ccc3-4)cc2)CC1
InChIInChI=1S/C33H34F2O2/c1-3-5-6-7-22-8-18-28-29-19-15-26(21-31(29)33(34,35)30(28)20-22)25-11-9-23(10-12-25)24-13-16-27(17-14-24)37-32(36)4-2/h4,8-12,15,18-21,24,27H,2-3,5-7,13-14,16-17H2,1H3
InChIKeySGZJKCFLBIQUKJ-UHFFFAOYSA-N
MW500.63 g/mol
LogP8.96
Rot. Bonds8

About [4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate

[4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate (PubChem CID 23527498) has the molecular formula C33H34F2O2 and a molecular weight of 500.63 g/mol. Its IUPAC name is [4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate
PubChem CID23527498
Molecular FormulaC33H34F2O2
Molecular Weight500.63 g/mol
Exact Mass500.25
IUPAC Name[4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(c2ccc(-c3ccc4c(c3)C(F)(F)c3cc(CCCCC)ccc3-4)cc2)CC1
InChIInChI=1S/C33H34F2O2/c1-3-5-6-7-22-8-18-28-29-19-15-26(21-31(29)33(34,35)30(28)20-22)25-11-9-23(10-12-25)24-13-16-27(17-14-24)37-32(36)4-2/h4,8-12,15,18-21,24,27H,2-3,5-7,13-14,16-17H2,1H3
InChIKeySGZJKCFLBIQUKJ-UHFFFAOYSA-N
XLogP8.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 58.96
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate?
The IUPAC name of [4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate (CID 23527498) is [4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate.
What is the SMILES notation for [4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate?
The canonical SMILES for [4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate is C=CC(=O)OC1CCC(c2ccc(-c3ccc4c(c3)C(F)(F)c3cc(CCCCC)ccc3-4)cc2)CC1.
What is the InChIKey of [4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate?
The InChIKey is SGZJKCFLBIQUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2O2/c1-3-5-6-7-22-8-18-28-29-19-15-26(21-31(29)33(34,35)30(28)20-22)25-11-9-23(10-12-25)24-13-16-27(17-14-24)37-32(36)4-2/h4,8-12,15,18-21,24,27H,2-3,5-7,13-14,16-17H2,1H3.
What are the key properties of [4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate?
[4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate has a molecular weight of 500.63 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(9,9-difluoro-7-pentylfluoren-2-yl)phenyl]cyclohexyl] prop-2-enoate is sourced from PubChem (CID 23527498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).