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

C19H14BrFO3 — CID 91684679

IUPACprop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C19H14BrFO3/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/h1,3-10,12H,11,13H2/b10-8+
InChIKeyPQQBOLZITNGSMX-CSKARUKUSA-N
MW389.22 g/mol
LogP4.36
Rot. Bonds6

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

prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91684679) has the molecular formula C19H14BrFO3 and a molecular weight of 389.22 g/mol. Its IUPAC name is prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91684679
Molecular FormulaC19H14BrFO3
Molecular Weight389.22 g/mol
Exact Mass388.01
IUPAC Nameprop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C19H14BrFO3/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/h1,3-10,12H,11,13H2/b10-8+
InChIKeyPQQBOLZITNGSMX-CSKARUKUSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684680
prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684919
prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685011
methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684683
prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684865
prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684687
(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236741
(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
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide
CID 5105710
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate (CID 91684679) is prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for prop-2-ynyl (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-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is PQQBOLZITNGSMX-CSKARUKUSA-N. The full InChI is InChI=1S/C19H14BrFO3/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/h1,3-10,12H,11,13H2/b10-8+.
What are the key properties of prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 389.22 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91684679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).