(E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

C18H15ClFNO — CID 126397295

IUPAC(E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCC(C)Oc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1Cl
InChIInChI=1S/C18H15ClFNO/c1-12(2)22-18-7-6-13(9-17(18)19)8-15(11-21)14-4-3-5-16(20)10-14/h3-10,12H,1-2H3/b15-8-
InChIKeyNLXPSNLHDQAULB-NVNXTCNLSA-N
MW315.78 g/mol
LogP5.33
Rot. Bonds4

About (E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126397295) has the molecular formula C18H15ClFNO and a molecular weight of 315.78 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126397295
Molecular FormulaC18H15ClFNO
Molecular Weight315.78 g/mol
Exact Mass315.08
IUPAC Name(E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCC(C)Oc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1Cl
InChIInChI=1S/C18H15ClFNO/c1-12(2)22-18-7-6-13(9-17(18)19)8-15(11-21)14-4-3-5-16(20)10-14/h3-10,12H,1-2H3/b15-8-
InChIKeyNLXPSNLHDQAULB-NVNXTCNLSA-N
XLogP5.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.78
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394825
(Z)-2-(4-chlorophenyl)-3-(3-chloro-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 2202448
(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549123
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398458
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 1250195
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
CID 126398476
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110534696
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534697
(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 126397295) is (E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is CC(C)Oc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is NLXPSNLHDQAULB-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H15ClFNO/c1-12(2)22-18-7-6-13(9-17(18)19)8-15(11-21)14-4-3-5-16(20)10-14/h3-10,12H,1-2H3/b15-8-.
What are the key properties of (E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 315.78 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126397295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).