(E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile

C19H14FNO4 — CID 9373001

IUPAC(E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccc(F)cc2)cc2c1OCCO2
InChIInChI=1S/C19H14FNO4/c1-23-16-9-12(10-17-19(16)25-7-6-24-17)8-14(11-21)18(22)13-2-4-15(20)5-3-13/h2-5,8-10H,6-7H2,1H3/b14-8+
InChIKeyLRMLBBIYAKXBOJ-RIYZIHGNSA-N
MW339.32 g/mol
LogP3.40
Rot. Bonds4

About (E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile

(E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile (PubChem CID 9373001) has the molecular formula C19H14FNO4 and a molecular weight of 339.32 g/mol. Its IUPAC name is (E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile
PubChem CID9373001
Molecular FormulaC19H14FNO4
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Name(E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccc(F)cc2)cc2c1OCCO2
InChIInChI=1S/C19H14FNO4/c1-23-16-9-12(10-17-19(16)25-7-6-24-17)8-14(11-21)18(22)13-2-4-15(20)5-3-13/h2-5,8-10H,6-7H2,1H3/b14-8+
InChIKeyLRMLBBIYAKXBOJ-RIYZIHGNSA-N
XLogP3.40
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.40
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
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 47046491
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
CID 79330785
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 9337914
(E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 126397304
(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338136
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate
CID 21231247
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 91434404

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile (CID 9373001) is (E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2ccc(F)cc2)cc2c1OCCO2.
What is the InChIKey of (E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile?
The InChIKey is LRMLBBIYAKXBOJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H14FNO4/c1-23-16-9-12(10-17-19(16)25-7-6-24-17)8-14(11-21)18(22)13-2-4-15(20)5-3-13/h2-5,8-10H,6-7H2,1H3/b14-8+.
What are the key properties of (E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile?
(E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile has a molecular weight of 339.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile is sourced from PubChem (CID 9373001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).