[(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate

C30H25NO2 — CID 162399056

IUPAC[(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate
SMILESO=C(OC1/C(=C\c2ccccc2)c2ccccc2CN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO2/c32-30(25-16-8-3-9-17-25)33-29-28(20-23-12-4-1-5-13-23)27-19-11-10-18-26(27)22-31(29)21-24-14-6-2-7-15-24/h1-20,29H,21-22H2/b28-20-
InChIKeyQZKMSKMSOOEUFV-RRAHZORUSA-N
MW431.54 g/mol
LogP6.43
Rot. Bonds5

About [(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate

[(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate (PubChem CID 162399056) has the molecular formula C30H25NO2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate.

Molecular Properties

Compound Name[(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate
PubChem CID162399056
Molecular FormulaC30H25NO2
Molecular Weight431.54 g/mol
Exact Mass431.19
IUPAC Name[(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate
SMILESO=C(OC1/C(=C\c2ccccc2)c2ccccc2CN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO2/c32-30(25-16-8-3-9-17-25)33-29-28(20-23-12-4-1-5-13-23)27-19-11-10-18-26(27)22-31(29)21-24-14-6-2-7-15-24/h1-20,29H,21-22H2/b28-20-
InChIKeyQZKMSKMSOOEUFV-RRAHZORUSA-N
XLogP6.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-piperidin-4-yl benzoate
CID 15124790
2-[Benzyl(methyl)amino]ethyl 2-methylbenzoate hydrochloride
CID 2930086
3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one
CID 5389515
4-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11144726
naphthalen-1-yl-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 60168095
Benzoic acid, 2-((4-(phenylmethyl)-1-piperazinyl)methyl)-, methyl ester
CID 3072786
3-(4-benzylpiperazin-1-yl)-2-benzofuran-1(3H)-one
CID 664363
4-[(4-benzylpiperazin-1-yl)carbonyl]-1H-isochromen-1-one
CID 3236985
Biphenyl-2-carboxylic acid 1-(3-phenyl-propyl)-piperidin-3-ylmethyl ester
CID 44348296
Biphenyl-4-carboxylic acid 1-(3-phenyl-propyl)-piperidin-3-ylmethyl ester
CID 44348319
(2-Benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate
CID 54753098
[1-(3-Phenylpropanoyl)piperidin-3-yl]methyl 2-phenylbenzoate
CID 57392658

Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate?
The IUPAC name of [(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate (CID 162399056) is [(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate.
What is the SMILES notation for [(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate?
The canonical SMILES for [(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate is O=C(OC1/C(=C\c2ccccc2)c2ccccc2CN1Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate?
The InChIKey is QZKMSKMSOOEUFV-RRAHZORUSA-N. The full InChI is InChI=1S/C30H25NO2/c32-30(25-16-8-3-9-17-25)33-29-28(20-23-12-4-1-5-13-23)27-19-11-10-18-26(27)22-31(29)21-24-14-6-2-7-15-24/h1-20,29H,21-22H2/b28-20-.
What are the key properties of [(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate?
[(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate has a molecular weight of 431.54 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-benzyl-4-benzylidene-1,3-dihydroisoquinolin-3-yl] benzoate is sourced from PubChem (CID 162399056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).