3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C32H33NO4 — CID 23017224

IUPAC3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C32H33NO4/c1-22(2)19-30(28-14-8-10-24-9-6-7-13-27(24)28)33-32(36)29-20-23(15-16-25(29)17-18-31(34)35)21-37-26-11-4-3-5-12-26/h3-16,20,22,30H,17-19,21H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyQIZFGKHZAGUMOI-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.95
Rot. Bonds11

About 3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017224) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017224
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C32H33NO4/c1-22(2)19-30(28-14-8-10-24-9-6-7-13-27(24)28)33-32(36)29-20-23(15-16-25(29)17-18-31(34)35)21-37-26-11-4-3-5-12-26/h3-16,20,22,30H,17-19,21H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyQIZFGKHZAGUMOI-UHFFFAOYSA-N
XLogP6.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017224) is 3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12.
What is the InChIKey of 3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is QIZFGKHZAGUMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-22(2)19-30(28-14-8-10-24-9-6-7-13-27(24)28)33-32(36)29-20-23(15-16-25(29)17-18-31(34)35)21-37-26-11-4-3-5-12-26/h3-16,20,22,30H,17-19,21H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of 3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 495.62 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methyl-1-naphthalen-1-ylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).