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

C19H15NO5 — CID 16559496

IUPAC(4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C#N)cc2)cc2c1OCCO2
InChIInChI=1S/C19H15NO5/c1-22-16-10-14(11-17-19(16)24-9-8-23-17)4-7-18(21)25-15-5-2-13(12-20)3-6-15/h2-7,10-11H,8-9H2,1H3/b7-4+
InChIKeyOQWMTGCRQFTJTD-QPJJXVBHSA-N
MW337.33 g/mol
LogP2.96
Rot. Bonds4

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

(4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 16559496) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is (4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
PubChem CID16559496
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name(4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C#N)cc2)cc2c1OCCO2
InChIInChI=1S/C19H15NO5/c1-22-16-10-14(11-17-19(16)24-9-8-23-17)4-7-18(21)25-15-5-2-13(12-20)3-6-15/h2-7,10-11H,8-9H2,1H3/b7-4+
InChIKeyOQWMTGCRQFTJTD-QPJJXVBHSA-N
XLogP2.96
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
2-(4-ethoxyphenoxy)ethyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675251
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 31473603
(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 34049102
(5-chloro-2-methoxyphenyl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8992572
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675348
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
CID 79330785
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643888
methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 8675246
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 31473134

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The IUPAC name of (4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (CID 16559496) is (4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.
What is the SMILES notation for (4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The canonical SMILES for (4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(C#N)cc2)cc2c1OCCO2.
What is the InChIKey of (4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The InChIKey is OQWMTGCRQFTJTD-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H15NO5/c1-22-16-10-14(11-17-19(16)24-9-8-23-17)4-7-18(21)25-15-5-2-13(12-20)3-6-15/h2-7,10-11H,8-9H2,1H3/b7-4+.
What are the key properties of (4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
(4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 337.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 16559496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).