(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate

C35H43FO6 — CID 139721949

IUPAC(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OC(=O)[C@H](C)OCCC)cc3)cc2)cc1F
InChIInChI=1S/C35H43FO6/c1-4-6-7-8-9-10-11-12-24-40-33-22-21-31(25-32(33)36)42-35(38)29-15-13-27(14-16-29)28-17-19-30(20-18-28)41-34(37)26(3)39-23-5-2/h13-22,25-26H,4-12,23-24H2,1-3H3/t26-/m0/s1
InChIKeyCHOUZXUEFDNTQY-SANMLTNESA-N
MW578.72 g/mol
LogP8.95
Rot. Bonds18

About (4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate

(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate (PubChem CID 139721949) has the molecular formula C35H43FO6 and a molecular weight of 578.72 g/mol. Its IUPAC name is (4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
PubChem CID139721949
Molecular FormulaC35H43FO6
Molecular Weight578.72 g/mol
Exact Mass578.30
IUPAC Name(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OC(=O)[C@H](C)OCCC)cc3)cc2)cc1F
InChIInChI=1S/C35H43FO6/c1-4-6-7-8-9-10-11-12-24-40-33-22-21-31(25-32(33)36)42-35(38)29-15-13-27(14-16-29)28-17-19-30(20-18-28)41-34(37)26(3)39-23-5-2/h13-22,25-26H,4-12,23-24H2,1-3H3/t26-/m0/s1
InChIKeyCHOUZXUEFDNTQY-SANMLTNESA-N
XLogP8.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 58.95
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-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14793532
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
[4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 14533601
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
CID 101100656

Frequently Asked Questions

What is the IUPAC name of (4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate?
The IUPAC name of (4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate (CID 139721949) is (4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate.
What is the SMILES notation for (4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate?
The canonical SMILES for (4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate is CCCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OC(=O)[C@H](C)OCCC)cc3)cc2)cc1F.
What is the InChIKey of (4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate?
The InChIKey is CHOUZXUEFDNTQY-SANMLTNESA-N. The full InChI is InChI=1S/C35H43FO6/c1-4-6-7-8-9-10-11-12-24-40-33-22-21-31(25-32(33)36)42-35(38)29-15-13-27(14-16-29)28-17-19-30(20-18-28)41-34(37)26(3)39-23-5-2/h13-22,25-26H,4-12,23-24H2,1-3H3/t26-/m0/s1.
What are the key properties of (4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate?
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate has a molecular weight of 578.72 g/mol, XLogP of 8.95, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate is sourced from PubChem (CID 139721949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).