2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile

C21H15NO5 — CID 8829069

IUPAC2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)ccc1OCC#N
InChIInChI=1S/C21H15NO5/c1-25-20-12-14(7-9-19(20)26-11-10-22)6-8-17(23)16-13-15-4-2-3-5-18(15)27-21(16)24/h2-9,12-13H,11H2,1H3/b8-6+
InChIKeyYSJGWLXVXHNTCB-SOFGYWHQSA-N
MW361.35 g/mol
LogP3.60
Rot. Bonds6

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

2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile (PubChem CID 8829069) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
PubChem CID8829069
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)ccc1OCC#N
InChIInChI=1S/C21H15NO5/c1-25-20-12-14(7-9-19(20)26-11-10-22)6-8-17(23)16-13-15-4-2-3-5-18(15)27-21(16)24/h2-9,12-13H,11H2,1H3/b8-6+
InChIKeyYSJGWLXVXHNTCB-SOFGYWHQSA-N
XLogP3.60
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
2-[4-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 4812885
3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
CID 8829049
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 8831061
copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate
CID 139238275
2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 8863022
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
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
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile (CID 8829069) is 2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile is COc1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile?
The InChIKey is YSJGWLXVXHNTCB-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H15NO5/c1-25-20-12-14(7-9-19(20)26-11-10-22)6-8-17(23)16-13-15-4-2-3-5-18(15)27-21(16)24/h2-9,12-13H,11H2,1H3/b8-6+.
What are the key properties of 2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile has a molecular weight of 361.35 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 8829069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).