2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid

C36H35NO4 — CID 144948476

IUPAC2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid
SMILESC=C(NCc1ccc2c(c1)OCO2)c1ccc(C)c(/C(C)=C(/C)CCc2ccc(-c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C36H35NO4/c1-23(9-11-27-12-16-29(17-13-27)31-7-5-6-8-32(31)36(38)39)25(3)33-20-30(15-10-24(33)2)26(4)37-21-28-14-18-34-35(19-28)41-22-40-34/h5-8,10,12-20,37H,4,9,11,21-22H2,1-3H3,(H,38,39)/b25-23-
InChIKeyPDTUYNILFPJPPH-BZZOAKBMSA-N
MW545.68 g/mol
LogP8.28
Rot. Bonds10

About 2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid

2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid (PubChem CID 144948476) has the molecular formula C36H35NO4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid
PubChem CID144948476
Molecular FormulaC36H35NO4
Molecular Weight545.68 g/mol
Exact Mass545.26
IUPAC Name2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid
SMILESC=C(NCc1ccc2c(c1)OCO2)c1ccc(C)c(/C(C)=C(/C)CCc2ccc(-c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C36H35NO4/c1-23(9-11-27-12-16-29(17-13-27)31-7-5-6-8-32(31)36(38)39)25(3)33-20-30(15-10-24(33)2)26(4)37-21-28-14-18-34-35(19-28)41-22-40-34/h5-8,10,12-20,37H,4,9,11,21-22H2,1-3H3,(H,38,39)/b25-23-
InChIKeyPDTUYNILFPJPPH-BZZOAKBMSA-N
XLogP8.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid
CID 89285341
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120764
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3532105
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764346
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine
CID 144948716
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid
CID 160832583

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid (CID 144948476) is 2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid is C=C(NCc1ccc2c(c1)OCO2)c1ccc(C)c(/C(C)=C(/C)CCc2ccc(-c3ccccc3C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid?
The InChIKey is PDTUYNILFPJPPH-BZZOAKBMSA-N. The full InChI is InChI=1S/C36H35NO4/c1-23(9-11-27-12-16-29(17-13-27)31-7-5-6-8-32(31)36(38)39)25(3)33-20-30(15-10-24(33)2)26(4)37-21-28-14-18-34-35(19-28)41-22-40-34/h5-8,10,12-20,37H,4,9,11,21-22H2,1-3H3,(H,38,39)/b25-23-.
What are the key properties of 2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid?
2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid has a molecular weight of 545.68 g/mol, XLogP of 8.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid is sourced from PubChem (CID 144948476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).