ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H18ClNO3 — CID 69052157

IUPACethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C(OC)C1Cc2ccc(Cl)cc2CN1C(=O)OCC
InChIInChI=1S/C15H18ClNO3/c1-4-20-15(18)17-9-12-7-13(16)6-5-11(12)8-14(17)10(2)19-3/h5-7,14H,2,4,8-9H2,1,3H3
InChIKeyAWZYGFRHZPEIJY-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.38
Rot. Bonds3

About ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 69052157) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID69052157
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Nameethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C(OC)C1Cc2ccc(Cl)cc2CN1C(=O)OCC
InChIInChI=1S/C15H18ClNO3/c1-4-20-15(18)17-9-12-7-13(16)6-5-11(12)8-14(17)10(2)19-3/h5-7,14H,2,4,8-9H2,1,3H3
InChIKeyAWZYGFRHZPEIJY-UHFFFAOYSA-N
XLogP3.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 69052157) is ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=C(OC)C1Cc2ccc(Cl)cc2CN1C(=O)OCC.
What is the InChIKey of ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AWZYGFRHZPEIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-4-20-15(18)17-9-12-7-13(16)6-5-11(12)8-14(17)10(2)19-3/h5-7,14H,2,4,8-9H2,1,3H3.
What are the key properties of ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-3-(1-methoxyethenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 69052157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).