(E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid

C18H23FO4 — CID 121005743

IUPAC(E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid
SMILESCCCCCCCCOc1ccc(C(=O)/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C18H23FO4/c1-2-3-4-5-6-7-12-23-14-8-9-15(16(19)13-14)17(20)10-11-18(21)22/h8-11,13H,2-7,12H2,1H3,(H,21,22)/b11-10+
InChIKeyZJTWVGNQXFBNCF-ZHACJKMWSA-N
MW322.38 g/mol
LogP4.39
Rot. Bonds11

About (E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid

(E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 121005743) has the molecular formula C18H23FO4 and a molecular weight of 322.38 g/mol. Its IUPAC name is (E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID121005743
Molecular FormulaC18H23FO4
Molecular Weight322.38 g/mol
Exact Mass322.16
IUPAC Name(E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid
SMILESCCCCCCCCOc1ccc(C(=O)/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C18H23FO4/c1-2-3-4-5-6-7-12-23-14-8-9-15(16(19)13-14)17(20)10-11-18(21)22/h8-11,13H,2-7,12H2,1H3,(H,21,22)/b11-10+
InChIKeyZJTWVGNQXFBNCF-ZHACJKMWSA-N
XLogP4.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid
CID 170887023
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
2-(dimethylamino)-1-(2-fluoro-4-nonoxyphenyl)ethanone
CID 170896252
1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
CID 19101297
4-butoxy-2-fluorobenzoate
CID 7015592
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid
CID 23354709
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid (CID 121005743) is (E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid is CCCCCCCCOc1ccc(C(=O)/C=C/C(=O)O)c(F)c1.
What is the InChIKey of (E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is ZJTWVGNQXFBNCF-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H23FO4/c1-2-3-4-5-6-7-12-23-14-8-9-15(16(19)13-14)17(20)10-11-18(21)22/h8-11,13H,2-7,12H2,1H3,(H,21,22)/b11-10+.
What are the key properties of (E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid?
(E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 322.38 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 121005743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).