2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

C19H17NO3 — CID 24561849

IUPAC2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(C)ccc1C(=O)/C=C/c1ccccc1OCC#N
InChIInChI=1S/C19H17NO3/c1-14-7-9-16(19(13-14)22-2)17(21)10-8-15-5-3-4-6-18(15)23-12-11-20/h3-10,13H,12H2,1-2H3/b10-8+
InChIKeyKVMDGHGJVKQKFX-CSKARUKUSA-N
MW307.35 g/mol
LogP3.80
Rot. Bonds6

About 2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (PubChem CID 24561849) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
PubChem CID24561849
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(C)ccc1C(=O)/C=C/c1ccccc1OCC#N
InChIInChI=1S/C19H17NO3/c1-14-7-9-16(19(13-14)22-2)17(21)10-8-15-5-3-4-6-18(15)23-12-11-20/h3-10,13H,12H2,1-2H3/b10-8+
InChIKeyKVMDGHGJVKQKFX-CSKARUKUSA-N
XLogP3.80
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.80
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

(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337
[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 3526792
methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7973176
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085
(E)-3-(2,4-diethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 139826664
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 75849637
(E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 52643113
(E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 130277777
(E)-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide
CID 78771977
[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] acetate
CID 71385450

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (CID 24561849) is 2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is COc1cc(C)ccc1C(=O)/C=C/c1ccccc1OCC#N.
What is the InChIKey of 2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The InChIKey is KVMDGHGJVKQKFX-CSKARUKUSA-N. The full InChI is InChI=1S/C19H17NO3/c1-14-7-9-16(19(13-14)22-2)17(21)10-8-15-5-3-4-6-18(15)23-12-11-20/h3-10,13H,12H2,1-2H3/b10-8+.
What are the key properties of 2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile has a molecular weight of 307.35 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 24561849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).