[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate

C39H50F2O5 — CID 67895256

IUPAC[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC[C@@H](C)CC)cc3F)cc2)cc1F
InChIInChI=1S/C39H50F2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-25-44-37-24-20-32(27-36(37)41)39(43)46-33-21-17-30(18-22-33)34-23-19-31(26-35(34)40)38(42)45-28-29(3)5-2/h17-24,26-27,29H,4-16,25,28H2,1-3H3/t29-/m0/s1
InChIKeyLJKGYTORNLAMRL-LJAQVGFWSA-N
MW636.82 g/mol
LogP11.13
Rot. Bonds21

About [(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate

[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate (PubChem CID 67895256) has the molecular formula C39H50F2O5 and a molecular weight of 636.82 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
PubChem CID67895256
Molecular FormulaC39H50F2O5
Molecular Weight636.82 g/mol
Exact Mass636.36
IUPAC Name[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC[C@@H](C)CC)cc3F)cc2)cc1F
InChIInChI=1S/C39H50F2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-25-44-37-24-20-32(27-36(37)41)39(43)46-33-21-17-30(18-22-33)34-23-19-31(26-35(34)40)38(42)45-28-29(3)5-2/h17-24,26-27,29H,4-16,25,28H2,1-3H3/t29-/m0/s1
InChIKeyLJKGYTORNLAMRL-LJAQVGFWSA-N
XLogP11.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methylbutyl 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 70398050
[4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 14533601
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
CID 102274779
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate?
The IUPAC name of [(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate (CID 67895256) is [(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC[C@@H](C)CC)cc3F)cc2)cc1F.
What is the InChIKey of [(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate?
The InChIKey is LJKGYTORNLAMRL-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H50F2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-25-44-37-24-20-32(27-36(37)41)39(43)46-33-21-17-30(18-22-33)34-23-19-31(26-35(34)40)38(42)45-28-29(3)5-2/h17-24,26-27,29H,4-16,25,28H2,1-3H3/t29-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate?
[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate has a molecular weight of 636.82 g/mol, XLogP of 11.13, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate is sourced from PubChem (CID 67895256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).