(E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one

C36H30Cl2N2O2 — CID 167096977

IUPAC(E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(/C=C/C(=O)N3Cc4cccc(Cl)c4[C@@H](c4ccccc4)C3)cc(Cl)c2[C@H](c2ccccc2)C1
InChIInChI=1S/C36H30Cl2N2O2/c1-2-33(41)39-21-28-18-24(19-32(38)36(28)30(22-39)26-12-7-4-8-13-26)16-17-34(42)40-20-27-14-9-15-31(37)35(27)29(23-40)25-10-5-3-6-11-25/h2-19,29-30H,1,20-23H2/b17-16+/t29-,30+/m1/s1
InChIKeyZMHLWOHNQMFBTI-IBJAOLLWSA-N
MW593.55 g/mol
LogP7.84
Rot. Bonds5

About (E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one

(E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one (PubChem CID 167096977) has the molecular formula C36H30Cl2N2O2 and a molecular weight of 593.55 g/mol. Its IUPAC name is (E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one
PubChem CID167096977
Molecular FormulaC36H30Cl2N2O2
Molecular Weight593.55 g/mol
Exact Mass592.17
IUPAC Name(E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(/C=C/C(=O)N3Cc4cccc(Cl)c4[C@@H](c4ccccc4)C3)cc(Cl)c2[C@H](c2ccccc2)C1
InChIInChI=1S/C36H30Cl2N2O2/c1-2-33(41)39-21-28-18-24(19-32(38)36(28)30(22-39)26-12-7-4-8-13-26)16-17-34(42)40-20-27-14-9-15-31(37)35(27)29(23-40)25-10-5-3-6-11-25/h2-19,29-30H,1,20-23H2/b17-16+/t29-,30+/m1/s1
InChIKeyZMHLWOHNQMFBTI-IBJAOLLWSA-N
XLogP7.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one (CID 167096977) is (E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(/C=C/C(=O)N3Cc4cccc(Cl)c4[C@@H](c4ccccc4)C3)cc(Cl)c2[C@H](c2ccccc2)C1.
What is the InChIKey of (E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one?
The InChIKey is ZMHLWOHNQMFBTI-IBJAOLLWSA-N. The full InChI is InChI=1S/C36H30Cl2N2O2/c1-2-33(41)39-21-28-18-24(19-32(38)36(28)30(22-39)26-12-7-4-8-13-26)16-17-34(42)40-20-27-14-9-15-31(37)35(27)29(23-40)25-10-5-3-6-11-25/h2-19,29-30H,1,20-23H2/b17-16+/t29-,30+/m1/s1.
What are the key properties of (E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one?
(E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one has a molecular weight of 593.55 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 167096977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).