2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile

C20H19NO3 — CID 9034627

IUPAC2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
SMILESCCCOc1ccc(C(=O)/C=C/c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-2-14-23-19-10-6-17(7-11-19)20(22)12-5-16-3-8-18(9-4-16)24-15-13-21/h3-12H,2,14-15H2,1H3/b12-5+
InChIKeyCTZPPWFHINJMOX-LFYBBSHMSA-N
MW321.38 g/mol
LogP4.27
Rot. Bonds8

About 2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile

2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile (PubChem CID 9034627) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
PubChem CID9034627
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
SMILESCCCOc1ccc(C(=O)/C=C/c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-2-14-23-19-10-6-17(7-11-19)20(22)12-5-16-3-8-18(9-4-16)24-15-13-21/h3-12H,2,14-15H2,1H3/b12-5+
InChIKeyCTZPPWFHINJMOX-LFYBBSHMSA-N
XLogP4.27
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9447720
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9035743
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133
2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555434

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile (CID 9034627) is 2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile is CCCOc1ccc(C(=O)/C=C/c2ccc(OCC#N)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile?
The InChIKey is CTZPPWFHINJMOX-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-14-23-19-10-6-17(7-11-19)20(22)12-5-16-3-8-18(9-4-16)24-15-13-21/h3-12H,2,14-15H2,1H3/b12-5+.
What are the key properties of 2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile?
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile has a molecular weight of 321.38 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 9034627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).