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

C19H14ClFO3 — CID 91684687

IUPACprop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C19H14ClFO3/c1-2-10-23-19(22)9-7-14-6-8-18(17(20)12-14)24-13-15-4-3-5-16(21)11-15/h1,3-9,11-12H,10,13H2/b9-7+
InChIKeyXCPKIKOUMXGONW-VQHVLOKHSA-N
MW344.77 g/mol
LogP4.25
Rot. Bonds6

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

prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91684687) has the molecular formula C19H14ClFO3 and a molecular weight of 344.77 g/mol. Its IUPAC name is prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91684687
Molecular FormulaC19H14ClFO3
Molecular Weight344.77 g/mol
Exact Mass344.06
IUPAC Nameprop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C19H14ClFO3/c1-2-10-23-19(22)9-7-14-6-8-18(17(20)12-14)24-13-15-4-3-5-16(21)11-15/h1,3-9,11-12H,10,13H2/b9-7+
InChIKeyXCPKIKOUMXGONW-VQHVLOKHSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 54.25
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-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684865
methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684869
(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
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684919
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate
CID 143305255
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 22476623
tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate
CID 68905163

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate (CID 91684687) is prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate is C#CCOC(=O)/C=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is XCPKIKOUMXGONW-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H14ClFO3/c1-2-10-23-19(22)9-7-14-6-8-18(17(20)12-14)24-13-15-4-3-5-16(21)11-15/h1,3-9,11-12H,10,13H2/b9-7+.
What are the key properties of prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate?
prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 344.77 g/mol, XLogP of 4.25, 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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91684687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).