(Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C18H14F2N2O3 — CID 8855587

IUPAC(Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(C)c1OC(F)F
InChIInChI=1S/C18H14F2N2O3/c1-11-7-13(8-12(2)17(11)25-18(19)20)9-15(10-21)14-3-5-16(6-4-14)22(23)24/h3-9,18H,1-2H3/b15-9+
InChIKeyPEVBFUFJLANKOX-OQLLNIDSSA-N
MW344.32 g/mol
LogP4.88
Rot. Bonds5

About (Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 8855587) has the molecular formula C18H14F2N2O3 and a molecular weight of 344.32 g/mol. Its IUPAC name is (Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID8855587
Molecular FormulaC18H14F2N2O3
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(C)c1OC(F)F
InChIInChI=1S/C18H14F2N2O3/c1-11-7-13(8-12(2)17(11)25-18(19)20)9-15(10-21)14-3-5-16(6-4-14)22(23)24/h3-9,18H,1-2H3/b15-9+
InChIKeyPEVBFUFJLANKOX-OQLLNIDSSA-N
XLogP4.88
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4806151
(E)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1291788
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126223192
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051790
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214634
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641
(Z)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214633
(Z)-3-(6-methoxynaphthalen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 6213565

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 8855587) is (Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(C)c1OC(F)F.
What is the InChIKey of (Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is PEVBFUFJLANKOX-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14F2N2O3/c1-11-7-13(8-12(2)17(11)25-18(19)20)9-15(10-21)14-3-5-16(6-4-14)22(23)24/h3-9,18H,1-2H3/b15-9+.
What are the key properties of (Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 344.32 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 8855587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).