[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate

C35H43FO6 — CID 20805391

IUPAC[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(C)OCCC)cc3)cc2)cc1F
InChIInChI=1S/C35H43FO6/c1-4-6-7-8-9-10-11-12-24-40-33-22-17-29(25-32(33)36)35(38)42-31-20-15-28(16-21-31)27-13-18-30(19-14-27)41-34(37)26(3)39-23-5-2/h13-22,25-26H,4-12,23-24H2,1-3H3
InChIKeyDKPLQUDRLNZQKU-UHFFFAOYSA-N
MW578.72 g/mol
LogP8.95
Rot. Bonds18

About [4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate

[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate (PubChem CID 20805391) has the molecular formula C35H43FO6 and a molecular weight of 578.72 g/mol. Its IUPAC name is [4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate.

Molecular Properties

Compound Name[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
PubChem CID20805391
Molecular FormulaC35H43FO6
Molecular Weight578.72 g/mol
Exact Mass578.30
IUPAC Name[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(C)OCCC)cc3)cc2)cc1F
InChIInChI=1S/C35H43FO6/c1-4-6-7-8-9-10-11-12-24-40-33-22-17-29(25-32(33)36)35(38)42-31-20-15-28(16-21-31)27-13-18-30(19-14-27)41-34(37)26(3)39-23-5-2/h13-22,25-26H,4-12,23-24H2,1-3H3
InChIKeyDKPLQUDRLNZQKU-UHFFFAOYSA-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-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 14533601
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate
CID 101357368
2-methylbutyl 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 70398050
[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 67895256
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate
CID 102036430
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
CID 21247031

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate?
The IUPAC name of [4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate (CID 20805391) is [4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate.
What is the SMILES notation for [4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate?
The canonical SMILES for [4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(C)OCCC)cc3)cc2)cc1F.
What is the InChIKey of [4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate?
The InChIKey is DKPLQUDRLNZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FO6/c1-4-6-7-8-9-10-11-12-24-40-33-22-17-29(25-32(33)36)35(38)42-31-20-15-28(16-21-31)27-13-18-30(19-14-27)41-34(37)26(3)39-23-5-2/h13-22,25-26H,4-12,23-24H2,1-3H3.
What are the key properties of [4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate?
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate 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-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate is sourced from PubChem (CID 20805391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).