(E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid

C18H15FO4 — CID 82051890

IUPAC(E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid
SMILESCc1ccc(OCc2ccc(F)cc2)c(C(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C18H15FO4/c1-12-2-8-17(15(10-12)16(20)7-9-18(21)22)23-11-13-3-5-14(19)6-4-13/h2-10H,11H2,1H3,(H,21,22)/b9-7+
InChIKeyINGJVSLYKPIRGM-VQHVLOKHSA-N
MW314.31 g/mol
LogP3.54
Rot. Bonds6

About (E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid

(E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid (PubChem CID 82051890) has the molecular formula C18H15FO4 and a molecular weight of 314.31 g/mol. Its IUPAC name is (E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid
PubChem CID82051890
Molecular FormulaC18H15FO4
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Name(E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid
SMILESCc1ccc(OCc2ccc(F)cc2)c(C(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C18H15FO4/c1-12-2-8-17(15(10-12)16(20)7-9-18(21)22)23-11-13-3-5-14(19)6-4-13/h2-10H,11H2,1H3,(H,21,22)/b9-7+
InChIKeyINGJVSLYKPIRGM-VQHVLOKHSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid
CID 82051889
3-chloro-1-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]propan-1-one
CID 82051895
(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
CID 82052018
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
2-[(3-fluorophenyl)methoxy]-5-methylbenzoic acid
CID 60652984
5-fluoro-2-[(3-methylphenyl)methoxy]benzoic acid
CID 115298089
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 82152628
potassium trifluoro-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]boranuide
CID 63678321
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
2-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051629
2-methoxy-1-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanone
CID 82051856

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid (CID 82051890) is (E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid is Cc1ccc(OCc2ccc(F)cc2)c(C(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid?
The InChIKey is INGJVSLYKPIRGM-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H15FO4/c1-12-2-8-17(15(10-12)16(20)7-9-18(21)22)23-11-13-3-5-14(19)6-4-13/h2-10H,11H2,1H3,(H,21,22)/b9-7+.
What are the key properties of (E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid?
(E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid has a molecular weight of 314.31 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82051890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).