1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C19H18N2O4 — CID 76870344

IUPAC1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C19H18N2O4/c1-25-18-8-5-15-10-11-20(13-16(15)12-18)19(22)9-4-14-2-6-17(7-3-14)21(23)24/h2-9,12H,10-11,13H2,1H3
InChIKeyWDQVXESSEUXFHF-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.20
Rot. Bonds4

About 1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 76870344) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID76870344
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C19H18N2O4/c1-25-18-8-5-15-10-11-20(13-16(15)12-18)19(22)9-4-14-2-6-17(7-3-14)21(23)24/h2-9,12H,10-11,13H2,1H3
InChIKeyWDQVXESSEUXFHF-UHFFFAOYSA-N
XLogP3.20
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 76870344) is 1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is COc1ccc2c(c1)CN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of 1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is WDQVXESSEUXFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-18-8-5-15-10-11-20(13-16(15)12-18)19(22)9-4-14-2-6-17(7-3-14)21(23)24/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 338.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 76870344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).