(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate

C17H13NO3 — CID 4117354

IUPAC(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H13NO3/c1-20-15-7-2-13(3-8-15)6-11-17(19)21-16-9-4-14(12-18)5-10-16/h2-11H,1H3
InChIKeyBOJGDNBMESRWSE-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.19
Rot. Bonds4

About (4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate

(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 4117354) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID4117354
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H13NO3/c1-20-15-7-2-13(3-8-15)6-11-17(19)21-16-9-4-14(12-18)5-10-16/h2-11H,1H3
InChIKeyBOJGDNBMESRWSE-UHFFFAOYSA-N
XLogP3.19
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
CID 8765861
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812
4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
propan-2-yl 3-(4-cyanophenyl)prop-2-enoate
CID 112722924

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate (CID 4117354) is (4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is BOJGDNBMESRWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-20-15-7-2-13(3-8-15)6-11-17(19)21-16-9-4-14(12-18)5-10-16/h2-11H,1H3.
What are the key properties of (4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate?
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 279.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4117354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).