(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile

C20H17F2NO4 — CID 8828952

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)C(=O)c2ccc(OC)cc2)ccc1OC(F)F
InChIInChI=1S/C20H17F2NO4/c1-3-26-18-11-13(4-9-17(18)27-20(21)22)10-15(12-23)19(24)14-5-7-16(25-2)8-6-14/h4-11,20H,3H2,1-2H3/b15-10+
InChIKeyBJHJVDCZDUXKFP-XNTDXEJSSA-N
MW373.36 g/mol
LogP4.49
Rot. Bonds8

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile (PubChem CID 8828952) has the molecular formula C20H17F2NO4 and a molecular weight of 373.36 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
PubChem CID8828952
Molecular FormulaC20H17F2NO4
Molecular Weight373.36 g/mol
Exact Mass373.11
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)C(=O)c2ccc(OC)cc2)ccc1OC(F)F
InChIInChI=1S/C20H17F2NO4/c1-3-26-18-11-13(4-9-17(18)27-20(21)22)10-15(12-23)19(24)14-5-7-16(25-2)8-6-14/h4-11,20H,3H2,1-2H3/b15-10+
InChIKeyBJHJVDCZDUXKFP-XNTDXEJSSA-N
XLogP4.49
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338156
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472
(E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 21381933
propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337141
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 7911900
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828931
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile (CID 8828952) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile is CCOc1cc(/C=C(\C#N)C(=O)c2ccc(OC)cc2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile?
The InChIKey is BJHJVDCZDUXKFP-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H17F2NO4/c1-3-26-18-11-13(4-9-17(18)27-20(21)22)10-15(12-23)19(24)14-5-7-16(25-2)8-6-14/h4-11,20H,3H2,1-2H3/b15-10+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile has a molecular weight of 373.36 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile is sourced from PubChem (CID 8828952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).