prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate

C19H16BrFO3 — CID 91684680

IUPACprop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C19H16BrFO3/c1-2-11-23-19(22)10-8-14-7-9-18(16(20)12-14)24-13-15-5-3-4-6-17(15)21/h2-10,12H,1,11,13H2/b10-8+
InChIKeyYNPUIKXCZCJGMA-CSKARUKUSA-N
MW391.24 g/mol
LogP4.91
Rot. Bonds7

About prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate

prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91684680) has the molecular formula C19H16BrFO3 and a molecular weight of 391.24 g/mol. Its IUPAC name is prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91684680
Molecular FormulaC19H16BrFO3
Molecular Weight391.24 g/mol
Exact Mass390.03
IUPAC Nameprop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C19H16BrFO3/c1-2-11-23-19(22)10-8-14-7-9-18(16(20)12-14)24-13-15-5-3-4-6-17(15)21/h2-10,12H,1,11,13H2/b10-8+
InChIKeyYNPUIKXCZCJGMA-CSKARUKUSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684679
methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684683
(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236741
prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684856
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126317283
prop-2-enyl (E)-3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
CID 91685630
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
prop-2-enyl (E)-3-[4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684592
2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide
CID 5105710

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate (CID 91684680) is prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate is C=CCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(Br)c1.
What is the InChIKey of prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is YNPUIKXCZCJGMA-CSKARUKUSA-N. The full InChI is InChI=1S/C19H16BrFO3/c1-2-11-23-19(22)10-8-14-7-9-18(16(20)12-14)24-13-15-5-3-4-6-17(15)21/h2-10,12H,1,11,13H2/b10-8+.
What are the key properties of prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 391.24 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91684680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).