(5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene

C31H41FO2 — CID 67800171

IUPAC(5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene
SMILESCCCCCCO[C@]1(c2ccccc2)C=CC(c2ccc(OC(C)CCCCC)cc2)=C(F)C1
InChIInChI=1S/C31H41FO2/c1-4-6-8-13-23-33-31(27-15-11-9-12-16-27)22-21-29(30(32)24-31)26-17-19-28(20-18-26)34-25(3)14-10-7-5-2/h9,11-12,15-22,25H,4-8,10,13-14,23-24H2,1-3H3/t25?,31-/m1/s1
InChIKeyOHMZBLOHPCLWPT-LDCRUHPQSA-N
MW464.67 g/mol
LogP9.17
Rot. Bonds14

About (5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene

(5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene (PubChem CID 67800171) has the molecular formula C31H41FO2 and a molecular weight of 464.67 g/mol. Its IUPAC name is (5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene
PubChem CID67800171
Molecular FormulaC31H41FO2
Molecular Weight464.67 g/mol
Exact Mass464.31
IUPAC Name(5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene
SMILESCCCCCCO[C@]1(c2ccccc2)C=CC(c2ccc(OC(C)CCCCC)cc2)=C(F)C1
InChIInChI=1S/C31H41FO2/c1-4-6-8-13-23-33-31(27-15-11-9-12-16-27)22-21-29(30(32)24-31)26-17-19-28(20-18-26)34-25(3)14-10-7-5-2/h9,11-12,15-22,25H,4-8,10,13-14,23-24H2,1-3H3/t25?,31-/m1/s1
InChIKeyOHMZBLOHPCLWPT-LDCRUHPQSA-N
XLogP9.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.67
LogP ≤ 59.17
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

1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene
CID 67939710
decan-2-yloxybenzene
CID 12838331
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
(1-pentoxycyclohexa-2,4-dien-1-yl)benzene
CID 154489063
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
CID 57212078
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
1-nonoxypropan-2-yloxybenzene
CID 154296421
1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene
CID 14418859

Frequently Asked Questions

What is the IUPAC name of (5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene?
The IUPAC name of (5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene (CID 67800171) is (5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene is CCCCCCO[C@]1(c2ccccc2)C=CC(c2ccc(OC(C)CCCCC)cc2)=C(F)C1.
What is the InChIKey of (5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene?
The InChIKey is OHMZBLOHPCLWPT-LDCRUHPQSA-N. The full InChI is InChI=1S/C31H41FO2/c1-4-6-8-13-23-33-31(27-15-11-9-12-16-27)22-21-29(30(32)24-31)26-17-19-28(20-18-26)34-25(3)14-10-7-5-2/h9,11-12,15-22,25H,4-8,10,13-14,23-24H2,1-3H3/t25?,31-/m1/s1.
What are the key properties of (5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene?
(5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene has a molecular weight of 464.67 g/mol, XLogP of 9.17, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 67800171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).