ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate

C14H12ClNO2 — CID 82579891

IUPACethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)cc2cnccc12
InChIInChI=1S/C14H12ClNO2/c1-2-18-14(17)4-3-10-7-12(15)8-11-9-16-6-5-13(10)11/h3-9H,2H2,1H3/b4-3+
InChIKeyGLGDDHRSBKWCLN-ONEGZZNKSA-N
MW261.71 g/mol
LogP3.46
Rot. Bonds3

About ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate

ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate (PubChem CID 82579891) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate
PubChem CID82579891
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Nameethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)cc2cnccc12
InChIInChI=1S/C14H12ClNO2/c1-2-18-14(17)4-3-10-7-12(15)8-11-9-16-6-5-13(10)11/h3-9H,2H2,1H3/b4-3+
InChIKeyGLGDDHRSBKWCLN-ONEGZZNKSA-N
XLogP3.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 1-chloro-2,6-naphthyridine-3-carboxylate
CID 166806607
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate
CID 77294807
ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate
CID 67453021
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl (E)-3-(6-chloro-4-methylquinolin-2-yl)prop-2-enoate
CID 82579965
ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
CID 56930064

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate (CID 82579891) is ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(Cl)cc2cnccc12.
What is the InChIKey of ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate?
The InChIKey is GLGDDHRSBKWCLN-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H12ClNO2/c1-2-18-14(17)4-3-10-7-12(15)8-11-9-16-6-5-13(10)11/h3-9H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate?
ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate has a molecular weight of 261.71 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate is sourced from PubChem (CID 82579891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).