3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid

C29H27NO4 — CID 174458870

IUPAC3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid
SMILESC[C@@H](NC(=O)c1ccccc1OCc1ccc(CCC(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C29H27NO4/c1-20(24-11-6-8-23-7-2-3-9-25(23)24)30-29(33)26-10-4-5-12-27(26)34-19-22-15-13-21(14-16-22)17-18-28(31)32/h2-16,20H,17-19H2,1H3,(H,30,33)(H,31,32)/t20-/m1/s1
InChIKeyOZOQFUXLCOBZHD-HXUWFJFHSA-N
MW453.54 g/mol
LogP5.93
Rot. Bonds9

About 3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid

3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid (PubChem CID 174458870) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid
PubChem CID174458870
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid
SMILESC[C@@H](NC(=O)c1ccccc1OCc1ccc(CCC(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C29H27NO4/c1-20(24-11-6-8-23-7-2-3-9-25(23)24)30-29(33)26-10-4-5-12-27(26)34-19-22-15-13-21(14-16-22)17-18-28(31)32/h2-16,20H,17-19H2,1H3,(H,30,33)(H,31,32)/t20-/m1/s1
InChIKeyOZOQFUXLCOBZHD-HXUWFJFHSA-N
XLogP5.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[2-(1-phenylethylcarbamoyl)phenoxy]methyl]phenyl]propanoic acid
CID 174458853
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
CID 23017411
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-phenylmethoxybenzamide
CID 28566302
N-[(1R)-1-(2-fluorophenyl)ethyl]-2-(pyridin-4-ylmethoxy)benzamide
CID 39327415
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-phenylmethoxybenzamide
CID 99953141
3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
CID 69059462
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
3-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenyl]propanoic acid
CID 68783057

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid (CID 174458870) is 3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid is C[C@@H](NC(=O)c1ccccc1OCc1ccc(CCC(=O)O)cc1)c1cccc2ccccc12.
What is the InChIKey of 3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid?
The InChIKey is OZOQFUXLCOBZHD-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H27NO4/c1-20(24-11-6-8-23-7-2-3-9-25(23)24)30-29(33)26-10-4-5-12-27(26)34-19-22-15-13-21(14-16-22)17-18-28(31)32/h2-16,20H,17-19H2,1H3,(H,30,33)(H,31,32)/t20-/m1/s1.
What are the key properties of 3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid?
3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid is sourced from PubChem (CID 174458870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).