(E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid

C19H18N2O4 — CID 175232324

IUPAC(E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c1CCN(Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C19H18N2O4/c22-19(23)9-6-15-2-1-3-16-13-20(11-10-18(15)16)12-14-4-7-17(8-5-14)21(24)25/h1-9H,10-13H2,(H,22,23)/b9-6+
InChIKeyRMOZTBNCHAYCQM-RMKNXTFCSA-N
MW338.36 g/mol
LogP3.25
Rot. Bonds5

About (E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid

(E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid (PubChem CID 175232324) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid
PubChem CID175232324
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c1CCN(Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C19H18N2O4/c22-19(23)9-6-15-2-1-3-16-13-20(11-10-18(15)16)12-14-4-7-17(8-5-14)21(24)25/h1-9H,10-13H2,(H,22,23)/b9-6+
InChIKeyRMOZTBNCHAYCQM-RMKNXTFCSA-N
XLogP3.25
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
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'}

Analyze (E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 163363808
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide
CID 126000791
methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950140
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 1423796
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one
CID 110537492
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide
CID 26841223

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid (CID 175232324) is (E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cccc2c1CCN(Cc1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of (E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid?
The InChIKey is RMOZTBNCHAYCQM-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-19(23)9-6-15-2-1-3-16-13-20(11-10-18(15)16)12-14-4-7-17(8-5-14)21(24)25/h1-9H,10-13H2,(H,22,23)/b9-6+.
What are the key properties of (E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid?
(E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 175232324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).