ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate

C19H21ClN2O3 — CID 56930064

IUPACethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)ccc1OCc1nc(C)c(C)nc1C
InChIInChI=1S/C19H21ClN2O3/c1-5-24-19(23)9-6-15-10-16(20)7-8-18(15)25-11-17-14(4)21-12(2)13(3)22-17/h6-10H,5,11H2,1-4H3/b9-6+
InChIKeyRHHVRYDIPMNLSW-RMKNXTFCSA-N
MW360.84 g/mol
LogP4.21
Rot. Bonds6

About ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate

ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate (PubChem CID 56930064) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
PubChem CID56930064
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Nameethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)ccc1OCc1nc(C)c(C)nc1C
InChIInChI=1S/C19H21ClN2O3/c1-5-24-19(23)9-6-15-10-16(20)7-8-18(15)25-11-17-14(4)21-12(2)13(3)22-17/h6-10H,5,11H2,1-4H3/b9-6+
InChIKeyRHHVRYDIPMNLSW-RMKNXTFCSA-N
XLogP4.21
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
CID 56930066
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
(E)-3-(5-chloro-2-ethoxyphenyl)prop-2-enoyl chloride
CID 82041781
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate
CID 68805168
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684776
ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 86618814
ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
CID 67390768
(E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43324999

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate (CID 56930064) is ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(Cl)ccc1OCc1nc(C)c(C)nc1C.
What is the InChIKey of ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate?
The InChIKey is RHHVRYDIPMNLSW-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-5-24-19(23)9-6-15-10-16(20)7-8-18(15)25-11-17-14(4)21-12(2)13(3)22-17/h6-10H,5,11H2,1-4H3/b9-6+.
What are the key properties of ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate?
ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate has a molecular weight of 360.84 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 56930064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).