2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid

C24H29FO3 — CID 139786123

IUPAC2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid
SMILESC=CCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C24H29FO3/c1-2-3-4-5-6-7-8-9-10-17-28-21-14-11-19(12-15-21)20-13-16-22(24(26)27)23(25)18-20/h2,11-16,18H,1,3-10,17H2,(H,26,27)
InChIKeyBVBWCQQTBIQMCJ-UHFFFAOYSA-N
MW384.49 g/mol
LogP6.88
Rot. Bonds13

About 2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid

2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid (PubChem CID 139786123) has the molecular formula C24H29FO3 and a molecular weight of 384.49 g/mol. Its IUPAC name is 2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid
PubChem CID139786123
Molecular FormulaC24H29FO3
Molecular Weight384.49 g/mol
Exact Mass384.21
IUPAC Name2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid
SMILESC=CCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C24H29FO3/c1-2-3-4-5-6-7-8-9-10-17-28-21-14-11-19(12-15-21)20-13-16-22(24(26)27)23(25)18-20/h2,11-16,18H,1,3-10,17H2,(H,26,27)
InChIKeyBVBWCQQTBIQMCJ-UHFFFAOYSA-N
XLogP6.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
4-chloro-2-hept-6-enoxybenzoic acid
CID 107005942
4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
1-ethoxy-2-fluoro-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69031311
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde
CID 102474145
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 101351833
[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 101351837
6-hex-5-enoxynaphthalene-1-carboxylic acid
CID 57076344

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid (CID 139786123) is 2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid is C=CCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid?
The InChIKey is BVBWCQQTBIQMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO3/c1-2-3-4-5-6-7-8-9-10-17-28-21-14-11-19(12-15-21)20-13-16-22(24(26)27)23(25)18-20/h2,11-16,18H,1,3-10,17H2,(H,26,27).
What are the key properties of 2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid?
2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid has a molecular weight of 384.49 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid is sourced from PubChem (CID 139786123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).