4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C19H17Cl2NO2 — CID 2844770

IUPAC4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)c(C(=O)C=Cc2ccc(Cl)cc2Cl)c2c1CCCC2
InChIInChI=1S/C19H17Cl2NO2/c1-11-14-4-2-3-5-15(14)18(19(24)22-11)17(23)9-7-12-6-8-13(20)10-16(12)21/h6-10H,2-5H2,1H3,(H,22,24)
InChIKeyRYOISYHCCAJWGV-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.77
Rot. Bonds3

About 4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 2844770) has the molecular formula C19H17Cl2NO2 and a molecular weight of 362.26 g/mol. Its IUPAC name is 4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID2844770
Molecular FormulaC19H17Cl2NO2
Molecular Weight362.26 g/mol
Exact Mass361.06
IUPAC Name4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)c(C(=O)C=Cc2ccc(Cl)cc2Cl)c2c1CCCC2
InChIInChI=1S/C19H17Cl2NO2/c1-11-14-4-2-3-5-15(14)18(19(24)22-11)17(23)9-7-12-6-8-13(20)10-16(12)21/h6-10H,2-5H2,1H3,(H,22,24)
InChIKeyRYOISYHCCAJWGV-UHFFFAOYSA-N
XLogP4.77
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 2844770) is 4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is Cc1[nH]c(=O)c(C(=O)C=Cc2ccc(Cl)cc2Cl)c2c1CCCC2.
What is the InChIKey of 4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is RYOISYHCCAJWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO2/c1-11-14-4-2-3-5-15(14)18(19(24)22-11)17(23)9-7-12-6-8-13(20)10-16(12)21/h6-10H,2-5H2,1H3,(H,22,24).
What are the key properties of 4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 362.26 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 2844770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).