ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid

C25H29NO3 — CID 91562881

IUPACethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
SMILESCC.CC(C(=O)Nc1ccccc1CCCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C23H23NO3.C2H6/c1-16(19-13-6-10-17-8-2-4-12-20(17)19)23(27)24-21-14-5-3-9-18(21)11-7-15-22(25)26;1-2/h2-6,8-10,12-14,16H,7,11,15H2,1H3,(H,24,27)(H,25,26);1-2H3
InChIKeyKWRWYXCFODPRMX-UHFFFAOYSA-N
MW391.51 g/mol
LogP6.02
Rot. Bonds7

About ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid

ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid (PubChem CID 91562881) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Nameethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
PubChem CID91562881
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Nameethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
SMILESCC.CC(C(=O)Nc1ccccc1CCCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C23H23NO3.C2H6/c1-16(19-13-6-10-17-8-2-4-12-20(17)19)23(27)24-21-14-5-3-9-18(21)11-7-15-22(25)26;1-2/h2-6,8-10,12-14,16H,7,11,15H2,1H3,(H,24,27)(H,25,26);1-2H3
InChIKeyKWRWYXCFODPRMX-UHFFFAOYSA-N
XLogP6.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-fluoro-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 10156574
4-[4-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methoxy]phenyl]butanoic acid
CID 174458881
4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23017572
4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23016966
4-[3-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 174471581
10-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]cyclodeca-1,3,5,7,9-pentaene-1-carboxylic acid
CID 163426192
N-[2-butyl-5-(phenylmethoxymethyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142214275
N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142116711
4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid
CID 10110400
4-(2-propan-2-ylphenyl)butanoic acid
CID 58591852
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
[2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate
CID 20747681

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
The IUPAC name of ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid (CID 91562881) is ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid.
What is the SMILES notation for ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
The canonical SMILES for ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid is CC.CC(C(=O)Nc1ccccc1CCCC(=O)O)c1cccc2ccccc12.
What is the InChIKey of ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
The InChIKey is KWRWYXCFODPRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3.C2H6/c1-16(19-13-6-10-17-8-2-4-12-20(17)19)23(27)24-21-14-5-3-9-18(21)11-7-15-22(25)26;1-2/h2-6,8-10,12-14,16H,7,11,15H2,1H3,(H,24,27)(H,25,26);1-2H3.
What are the key properties of ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid has a molecular weight of 391.51 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid is sourced from PubChem (CID 91562881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).