[(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate

C33H45FO5 — CID 101206821

IUPAC[(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)O[C@@H](C)CCCCCC)c(F)c2)cc1
InChIInChI=1S/C33H45FO5/c1-4-6-8-10-11-12-14-24-37-28-19-16-27(17-20-28)18-23-32(35)39-29-21-22-30(31(34)25-29)33(36)38-26(3)15-13-9-7-5-2/h16-23,25-26H,4-15,24H2,1-3H3/b23-18+/t26-/m0/s1
InChIKeyJMMLPEFQYVSUMK-GRVBVBMHSA-N
MW540.72 g/mol
LogP9.09
Rot. Bonds19

About [(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate

[(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate (PubChem CID 101206821) has the molecular formula C33H45FO5 and a molecular weight of 540.72 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate
PubChem CID101206821
Molecular FormulaC33H45FO5
Molecular Weight540.72 g/mol
Exact Mass540.33
IUPAC Name[(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)O[C@@H](C)CCCCCC)c(F)c2)cc1
InChIInChI=1S/C33H45FO5/c1-4-6-8-10-11-12-14-24-37-28-19-16-27(17-20-28)18-23-32(35)39-29-21-22-30(31(34)25-29)33(36)38-26(3)15-13-9-7-5-2/h16-23,25-26H,4-15,24H2,1-3H3/b23-18+/t26-/m0/s1
InChIKeyJMMLPEFQYVSUMK-GRVBVBMHSA-N
XLogP9.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
CID 15065662
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
CID 132573563
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686505
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate?
The IUPAC name of [(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate (CID 101206821) is [(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate.
What is the SMILES notation for [(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate?
The canonical SMILES for [(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate is CCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)O[C@@H](C)CCCCCC)c(F)c2)cc1.
What is the InChIKey of [(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate?
The InChIKey is JMMLPEFQYVSUMK-GRVBVBMHSA-N. The full InChI is InChI=1S/C33H45FO5/c1-4-6-8-10-11-12-14-24-37-28-19-16-27(17-20-28)18-23-32(35)39-29-21-22-30(31(34)25-29)33(36)38-26(3)15-13-9-7-5-2/h16-23,25-26H,4-15,24H2,1-3H3/b23-18+/t26-/m0/s1.
What are the key properties of [(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate?
[(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate has a molecular weight of 540.72 g/mol, XLogP of 9.09, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 101206821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).