(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid

C16H14FNO3 — CID 82152628

IUPAC(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESNc1cc(/C=C\C(=O)O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C16H14FNO3/c17-13-5-1-12(2-6-13)10-21-15-7-3-11(9-14(15)18)4-8-16(19)20/h1-9H,10,18H2,(H,19,20)/b8-4-
InChIKeyCUPMVWDWRGKBOS-YWEYNIOJSA-N
MW287.29 g/mol
LogP3.08
Rot. Bonds5

About (Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid

(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 82152628) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is (Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID82152628
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESNc1cc(/C=C\C(=O)O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C16H14FNO3/c17-13-5-1-12(2-6-13)10-21-15-7-3-11(9-14(15)18)4-8-16(19)20/h1-9H,10,18H2,(H,19,20)/b8-4-
InChIKeyCUPMVWDWRGKBOS-YWEYNIOJSA-N
XLogP3.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]-N,N-dimethylprop-2-enamide
CID 94760146
3-amino-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 43379780
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684714
3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908430
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4687135
(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684716
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 82152628) is (Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is Nc1cc(/C=C\C(=O)O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is CUPMVWDWRGKBOS-YWEYNIOJSA-N. The full InChI is InChI=1S/C16H14FNO3/c17-13-5-1-12(2-6-13)10-21-15-7-3-11(9-14(15)18)4-8-16(19)20/h1-9H,10,18H2,(H,19,20)/b8-4-.
What are the key properties of (Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 287.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 82152628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).