prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate

C20H16FIO4 — CID 91685011

IUPACprop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C20H16FIO4/c1-3-10-25-19(23)9-8-14-11-17(22)20(18(12-14)24-2)26-13-15-6-4-5-7-16(15)21/h1,4-9,11-12H,10,13H2,2H3/b9-8+
InChIKeyOAFUJZMFRWLMTJ-CMDGGOBGSA-N
MW466.25 g/mol
LogP4.21
Rot. Bonds7

About prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate

prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate (PubChem CID 91685011) has the molecular formula C20H16FIO4 and a molecular weight of 466.25 g/mol. Its IUPAC name is prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
PubChem CID91685011
Molecular FormulaC20H16FIO4
Molecular Weight466.25 g/mol
Exact Mass466.01
IUPAC Nameprop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C20H16FIO4/c1-3-10-25-19(23)9-8-14-11-17(22)20(18(12-14)24-2)26-13-15-6-4-5-7-16(15)21/h1,4-9,11-12H,10,13H2,2H3/b9-8+
InChIKeyOAFUJZMFRWLMTJ-CMDGGOBGSA-N
XLogP4.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.25
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685115
prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate
CID 132608597
prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684679
(2-fluorophenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757663
prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684919
3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 171132356
(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 21381900
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664716
(E)-2-(3-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398654
3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126336688
N-(2,4-dimethylphenyl)-1-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methanimine
CID 126219375

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate (CID 91685011) is prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate is C#CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2F)c(OC)c1.
What is the InChIKey of prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
The InChIKey is OAFUJZMFRWLMTJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H16FIO4/c1-3-10-25-19(23)9-8-14-11-17(22)20(18(12-14)24-2)26-13-15-6-4-5-7-16(15)21/h1,4-9,11-12H,10,13H2,2H3/b9-8+.
What are the key properties of prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate has a molecular weight of 466.25 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 91685011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).