(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile

C24H17FINO3 — CID 21381900

IUPAC(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C24H17FINO3/c1-29-22-13-16(11-19(14-27)23(28)17-7-3-2-4-8-17)12-21(26)24(22)30-15-18-9-5-6-10-20(18)25/h2-13H,15H2,1H3/b19-11+
InChIKeyUGGKYFOLBUHPKP-YBFXNURJSA-N
MW513.31 g/mol
LogP5.81
Rot. Bonds7

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

(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile (PubChem CID 21381900) has the molecular formula C24H17FINO3 and a molecular weight of 513.31 g/mol. Its IUPAC name is (E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
PubChem CID21381900
Molecular FormulaC24H17FINO3
Molecular Weight513.31 g/mol
Exact Mass513.02
IUPAC Name(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C24H17FINO3/c1-29-22-13-16(11-19(14-27)23(28)17-7-3-2-4-8-17)12-21(26)24(22)30-15-18-9-5-6-10-20(18)25/h2-13H,15H2,1H3/b19-11+
InChIKeyUGGKYFOLBUHPKP-YBFXNURJSA-N
XLogP5.81
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.31
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381631
(E)-2-(3-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398654
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376318
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 1105513
(Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234492
(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126235041
prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685011
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126386157
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 3359727
(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 21381978

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile (CID 21381900) is (E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2ccccc2)cc(I)c1OCc1ccccc1F.
What is the InChIKey of (E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile?
The InChIKey is UGGKYFOLBUHPKP-YBFXNURJSA-N. The full InChI is InChI=1S/C24H17FINO3/c1-29-22-13-16(11-19(14-27)23(28)17-7-3-2-4-8-17)12-21(26)24(22)30-15-18-9-5-6-10-20(18)25/h2-13H,15H2,1H3/b19-11+.
What are the key properties of (E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile?
(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile has a molecular weight of 513.31 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 21381900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).