[3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate

C33H41FO6 — CID 139759658

IUPAC[3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCC[C@@H](C)Oc1ccc(OC(=O)[C@@]2(OC(=O)C(C)OCCC)C=CC(c3ccccc3)=CC2)cc1F
InChIInChI=1S/C33H41FO6/c1-5-7-8-10-13-24(3)38-30-17-16-28(23-29(30)34)39-32(36)33(40-31(35)25(4)37-22-6-2)20-18-27(19-21-33)26-14-11-9-12-15-26/h9,11-12,14-20,23-25H,5-8,10,13,21-22H2,1-4H3/t24-,25?,33-/m1/s1
InChIKeyKLBKYCFDKCPHTI-AFHXBMDUSA-N
MW552.68 g/mol
LogP7.61
Rot. Bonds15

About [3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate

[3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 139759658) has the molecular formula C33H41FO6 and a molecular weight of 552.68 g/mol. Its IUPAC name is [3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate
PubChem CID139759658
Molecular FormulaC33H41FO6
Molecular Weight552.68 g/mol
Exact Mass552.29
IUPAC Name[3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCC[C@@H](C)Oc1ccc(OC(=O)[C@@]2(OC(=O)C(C)OCCC)C=CC(c3ccccc3)=CC2)cc1F
InChIInChI=1S/C33H41FO6/c1-5-7-8-10-13-24(3)38-30-17-16-28(23-29(30)34)39-32(36)33(40-31(35)25(4)37-22-6-2)20-18-27(19-21-33)26-14-11-9-12-15-26/h9,11-12,14-20,23-25H,5-8,10,13,21-22H2,1-4H3/t24-,25?,33-/m1/s1
InChIKeyKLBKYCFDKCPHTI-AFHXBMDUSA-N
XLogP7.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate
CID 70397810
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715
1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 67789808
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
CID 14692481
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
CID 14692483
[4-(4-decylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate;[4-(4-nonylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 88626380
1-fluoro-2-[(2R)-heptan-2-yl]oxybenzene
CID 14766294
2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene
CID 14766271

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of [3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate (CID 139759658) is [3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for [3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for [3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate is CCCCCC[C@@H](C)Oc1ccc(OC(=O)[C@@]2(OC(=O)C(C)OCCC)C=CC(c3ccccc3)=CC2)cc1F.
What is the InChIKey of [3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is KLBKYCFDKCPHTI-AFHXBMDUSA-N. The full InChI is InChI=1S/C33H41FO6/c1-5-7-8-10-13-24(3)38-30-17-16-28(23-29(30)34)39-32(36)33(40-31(35)25(4)37-22-6-2)20-18-27(19-21-33)26-14-11-9-12-15-26/h9,11-12,14-20,23-25H,5-8,10,13,21-22H2,1-4H3/t24-,25?,33-/m1/s1.
What are the key properties of [3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate?
[3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 7.61, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(2R)-octan-2-yl]oxyphenyl] (1S)-4-phenyl-1-(2-propoxypropanoyloxy)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 139759658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).