2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile

C23H17F2NO4 — CID 8863022

IUPAC2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)c2ccc3ccccc3c2OC(F)F)ccc1OCC#N
InChIInChI=1S/C23H17F2NO4/c1-28-21-14-15(7-11-20(21)29-13-12-26)6-10-19(27)18-9-8-16-4-2-3-5-17(16)22(18)30-23(24)25/h2-11,14,23H,13H2,1H3/b10-6+
InChIKeyXQASVLKHYQKMQJ-UXBLZVDNSA-N
MW409.39 g/mol
LogP5.25
Rot. Bonds8

About 2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile

2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 8863022) has the molecular formula C23H17F2NO4 and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
PubChem CID8863022
Molecular FormulaC23H17F2NO4
Molecular Weight409.39 g/mol
Exact Mass409.11
IUPAC Name2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)c2ccc3ccccc3c2OC(F)F)ccc1OCC#N
InChIInChI=1S/C23H17F2NO4/c1-28-21-14-15(7-11-20(21)29-13-12-26)6-10-19(27)18-9-8-16-4-2-3-5-17(16)22(18)30-23(24)25/h2-11,14,23H,13H2,1H3/b10-6+
InChIKeyXQASVLKHYQKMQJ-UXBLZVDNSA-N
XLogP5.25
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.39
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
CID 8829069
2-[4-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 4812885
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 8831061
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 60581774
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 138655988
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
CID 8829049
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42984179

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (CID 8863022) is 2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is COc1cc(/C=C/C(=O)c2ccc3ccccc3c2OC(F)F)ccc1OCC#N.
What is the InChIKey of 2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is XQASVLKHYQKMQJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H17F2NO4/c1-28-21-14-15(7-11-20(21)29-13-12-26)6-10-19(27)18-9-8-16-4-2-3-5-17(16)22(18)30-23(24)25/h2-11,14,23H,13H2,1H3/b10-6+.
What are the key properties of 2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 409.39 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 8863022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).