4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid

C34H37FO5 — CID 54468783

IUPAC4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(C#CC(=O)Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1F
InChIInChI=1S/C34H37FO5/c1-2-3-4-5-6-7-8-9-10-11-24-39-32-22-12-26(25-31(32)35)13-23-33(36)40-30-20-18-28(19-21-30)27-14-16-29(17-15-27)34(37)38/h12,14-22,25H,2-11,24H2,1H3,(H,37,38)
InChIKeyXGVGIDJEALYENJ-UHFFFAOYSA-N
MW544.66 g/mol
LogP8.45
Rot. Bonds15

About 4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid

4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid (PubChem CID 54468783) has the molecular formula C34H37FO5 and a molecular weight of 544.66 g/mol. Its IUPAC name is 4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid
PubChem CID54468783
Molecular FormulaC34H37FO5
Molecular Weight544.66 g/mol
Exact Mass544.26
IUPAC Name4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(C#CC(=O)Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1F
InChIInChI=1S/C34H37FO5/c1-2-3-4-5-6-7-8-9-10-11-24-39-32-22-12-26(25-31(32)35)13-23-33(36)40-30-20-18-28(19-21-30)27-14-16-29(17-15-27)34(37)38/h12,14-22,25H,2-11,24H2,1H3,(H,37,38)
InChIKeyXGVGIDJEALYENJ-UHFFFAOYSA-N
XLogP8.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
CID 176587016
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid (CID 54468783) is 4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid is CCCCCCCCCCCCOc1ccc(C#CC(=O)Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1F.
What is the InChIKey of 4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid?
The InChIKey is XGVGIDJEALYENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FO5/c1-2-3-4-5-6-7-8-9-10-11-24-39-32-22-12-26(25-31(32)35)13-23-33(36)40-30-20-18-28(19-21-30)27-14-16-29(17-15-27)34(37)38/h12,14-22,25H,2-11,24H2,1H3,(H,37,38).
What are the key properties of 4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid?
4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid has a molecular weight of 544.66 g/mol, XLogP of 8.45, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid is sourced from PubChem (CID 54468783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).