2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid

C41H41NO2 — CID 89285341

IUPAC2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid
SMILESC=C(NC(C)c1cccc2ccccc12)c1ccc(CCCc2ccc(-c3ccccc3C(=O)O)cc2)c(C(C)=C(C)C)c1
InChIInChI=1S/C41H41NO2/c1-27(2)28(3)40-26-35(29(4)42-30(5)36-19-11-15-32-13-6-7-16-37(32)36)25-24-33(40)14-10-12-31-20-22-34(23-21-31)38-17-8-9-18-39(38)41(43)44/h6-9,11,13,15-26,30,42H,4,10,12,14H2,1-3,5H3,(H,43,44)
InChIKeyYIQIVVFHWFWKKP-UHFFFAOYSA-N
MW579.78 g/mol
LogP10.52
Rot. Bonds11

About 2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid

2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid (PubChem CID 89285341) has the molecular formula C41H41NO2 and a molecular weight of 579.78 g/mol. Its IUPAC name is 2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid
PubChem CID89285341
Molecular FormulaC41H41NO2
Molecular Weight579.78 g/mol
Exact Mass579.31
IUPAC Name2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid
SMILESC=C(NC(C)c1cccc2ccccc12)c1ccc(CCCc2ccc(-c3ccccc3C(=O)O)cc2)c(C(C)=C(C)C)c1
InChIInChI=1S/C41H41NO2/c1-27(2)28(3)40-26-35(29(4)42-30(5)36-19-11-15-32-13-6-7-16-37(32)36)25-24-33(40)14-10-12-31-20-22-34(23-21-31)38-17-8-9-18-39(38)41(43)44/h6-9,11,13,15-26,30,42H,4,10,12,14H2,1-3,5H3,(H,43,44)
InChIKeyYIQIVVFHWFWKKP-UHFFFAOYSA-N
XLogP10.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid
CID 144948476
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid
CID 177366961
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
2-(4-octylphenyl)benzoic acid
CID 23035037
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid
CID 67287923
2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid
CID 123673583
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074845

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid (CID 89285341) is 2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid is C=C(NC(C)c1cccc2ccccc12)c1ccc(CCCc2ccc(-c3ccccc3C(=O)O)cc2)c(C(C)=C(C)C)c1.
What is the InChIKey of 2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid?
The InChIKey is YIQIVVFHWFWKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41NO2/c1-27(2)28(3)40-26-35(29(4)42-30(5)36-19-11-15-32-13-6-7-16-37(32)36)25-24-33(40)14-10-12-31-20-22-34(23-21-31)38-17-8-9-18-39(38)41(43)44/h6-9,11,13,15-26,30,42H,4,10,12,14H2,1-3,5H3,(H,43,44).
What are the key properties of 2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid?
2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid has a molecular weight of 579.78 g/mol, XLogP of 10.52, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(3-methylbut-2-en-2-yl)-4-[1-(1-naphthalen-1-ylethylamino)ethenyl]phenyl]propyl]phenyl]benzoic acid is sourced from PubChem (CID 89285341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).