(3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C20H16F2N2O3 — CID 46793065

IUPAC(3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCc1nc2ccccc2nc1COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H16F2N2O3/c1-13-18(24-17-5-3-2-4-16(17)23-13)12-26-19(25)11-8-14-6-9-15(10-7-14)27-20(21)22/h2-11,20H,12H2,1H3/b11-8+
InChIKeyVWGMENZTEZTSPZ-DHZHZOJOSA-N
MW370.36 g/mol
LogP4.30
Rot. Bonds6

About (3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

(3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 46793065) has the molecular formula C20H16F2N2O3 and a molecular weight of 370.36 g/mol. Its IUPAC name is (3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID46793065
Molecular FormulaC20H16F2N2O3
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name(3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCc1nc2ccccc2nc1COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H16F2N2O3/c1-13-18(24-17-5-3-2-4-16(17)23-13)12-26-19(25)11-8-14-6-9-15(10-7-14)27-20(21)22/h2-11,20H,12H2,1H3/b11-8+
InChIKeyVWGMENZTEZTSPZ-DHZHZOJOSA-N
XLogP4.30
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.30
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

methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321
methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
CID 3503930
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
(3,4-dimethoxyphenyl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 9096969
ethyl (E)-3-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]prop-2-enoate
CID 27902221
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996537
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8848881
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2128324
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996471
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636716
[(Z)-[4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino] acetate
CID 27035907

Frequently Asked Questions

What is the IUPAC name of (3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of (3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 46793065) is (3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is Cc1nc2ccccc2nc1COC(=O)/C=C/c1ccc(OC(F)F)cc1.
What is the InChIKey of (3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is VWGMENZTEZTSPZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H16F2N2O3/c1-13-18(24-17-5-3-2-4-16(17)23-13)12-26-19(25)11-8-14-6-9-15(10-7-14)27-20(21)22/h2-11,20H,12H2,1H3/b11-8+.
What are the key properties of (3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
(3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 370.36 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 46793065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).