prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate

C19H14BrClO3 — CID 91684865

IUPACprop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C19H14BrClO3/c1-2-11-23-19(22)10-6-14-5-9-18(17(21)12-14)24-13-15-3-7-16(20)8-4-15/h1,3-10,12H,11,13H2/b10-6+
InChIKeyYAWFXDMUSBBWLC-UXBLZVDNSA-N
MW405.68 g/mol
LogP4.87
Rot. Bonds6

About prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate

prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate (PubChem CID 91684865) has the molecular formula C19H14BrClO3 and a molecular weight of 405.68 g/mol. Its IUPAC name is prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
PubChem CID91684865
Molecular FormulaC19H14BrClO3
Molecular Weight405.68 g/mol
Exact Mass403.98
IUPAC Nameprop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C19H14BrClO3/c1-2-11-23-19(22)10-6-14-5-9-18(17(21)12-14)24-13-15-3-7-16(20)8-4-15/h1,3-10,12H,11,13H2/b10-6+
InChIKeyYAWFXDMUSBBWLC-UXBLZVDNSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.68
LogP ≤ 54.87
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-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684687
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
CID 91684850
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684714
prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684679
ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684855
prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684856
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684869
1-[(4-bromophenyl)methoxy]-2-chloro-4-[(E)-2-nitroethenyl]benzene
CID 1260892
prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684908
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate?
The IUPAC name of prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate (CID 91684865) is prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate is C#CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate?
The InChIKey is YAWFXDMUSBBWLC-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H14BrClO3/c1-2-11-23-19(22)10-6-14-5-9-18(17(21)12-14)24-13-15-3-7-16(20)8-4-15/h1,3-10,12H,11,13H2/b10-6+.
What are the key properties of prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate?
prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate has a molecular weight of 405.68 g/mol, XLogP of 4.87, 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-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate is sourced from PubChem (CID 91684865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).