(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile

C23H16ClFINO2 — CID 126375801

IUPAC(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2ccccc2F)cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClFINO2/c1-28-22-12-16(10-17(13-27)19-4-2-3-5-20(19)25)11-21(26)23(22)29-14-15-6-8-18(24)9-7-15/h2-12H,14H2,1H3/b17-10+
InChIKeyBZWVYKFHRQAVAJ-LICLKQGHSA-N
MW519.74 g/mol
LogP6.74
Rot. Bonds6

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

(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 126375801) has the molecular formula C23H16ClFINO2 and a molecular weight of 519.74 g/mol. Its IUPAC name is (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID126375801
Molecular FormulaC23H16ClFINO2
Molecular Weight519.74 g/mol
Exact Mass518.99
IUPAC Name(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2ccccc2F)cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClFINO2/c1-28-22-12-16(10-17(13-27)19-4-2-3-5-20(19)25)11-21(26)23(22)29-14-15-6-8-18(24)9-7-15/h2-12H,14H2,1H3/b17-10+
InChIKeyBZWVYKFHRQAVAJ-LICLKQGHSA-N
XLogP6.74
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.74
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 3359727
3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3969045
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4038802
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398472
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404
(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
CID 126376426
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126376917
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792
(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375058
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 98098523

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 126375801) is (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2ccccc2F)cc(I)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is BZWVYKFHRQAVAJ-LICLKQGHSA-N. The full InChI is InChI=1S/C23H16ClFINO2/c1-28-22-12-16(10-17(13-27)19-4-2-3-5-20(19)25)11-21(26)23(22)29-14-15-6-8-18(24)9-7-15/h2-12H,14H2,1H3/b17-10+.
What are the key properties of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 519.74 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126375801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).