(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid

C14H16FNO3 — CID 104781397

IUPAC(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
SMILESCCCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H16FNO3/c1-2-3-4-13(17)16-11-6-7-12(15)10(9-11)5-8-14(18)19/h5-9H,2-4H2,1H3,(H,16,17)(H,18,19)/b8-5+
InChIKeyBVNOVNVQULZVCO-VMPITWQZSA-N
MW265.28 g/mol
LogP3.05
Rot. Bonds6

About (E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid (PubChem CID 104781397) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
PubChem CID104781397
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
SMILESCCCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H16FNO3/c1-2-3-4-13(17)16-11-6-7-12(15)10(9-11)5-8-14(18)19/h5-9H,2-4H2,1H3,(H,16,17)(H,18,19)/b8-5+
InChIKeyBVNOVNVQULZVCO-VMPITWQZSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 104781384
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
CID 109374942
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465
(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 104781413
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
N-(3-fluoro-4-hydroxyphenyl)decanamide
CID 65426538
N-(3-carbamothioyl-4-fluorophenyl)pentanamide
CID 62316646
N-[4-fluoro-3-[(2-phenylacetyl)amino]phenyl]pentanamide
CID 87006947
(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 107003025
3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 77069445

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid (CID 104781397) is (E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid is CCCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is BVNOVNVQULZVCO-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-2-3-4-13(17)16-11-6-7-12(15)10(9-11)5-8-14(18)19/h5-9H,2-4H2,1H3,(H,16,17)(H,18,19)/b8-5+.
What are the key properties of (E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 265.28 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104781397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).