2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid

C33H28N2O4 — CID 23017064

IUPAC2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid
SMILESCC(C(=O)Nc1cc(COc2cccnc2)ccc1Cc1ccccc1C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C33H28N2O4/c1-22(28-14-6-10-24-8-2-4-12-29(24)28)32(36)35-31-18-23(21-39-27-11-7-17-34-20-27)15-16-26(31)19-25-9-3-5-13-30(25)33(37)38/h2-18,20,22H,19,21H2,1H3,(H,35,36)(H,37,38)
InChIKeySLFYHLKVQLZJTG-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.84
Rot. Bonds9

About 2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid

2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid (PubChem CID 23017064) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid
PubChem CID23017064
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Name2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid
SMILESCC(C(=O)Nc1cc(COc2cccnc2)ccc1Cc1ccccc1C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C33H28N2O4/c1-22(28-14-6-10-24-8-2-4-12-29(24)28)32(36)35-31-18-23(21-39-27-11-7-17-34-20-27)15-16-26(31)19-25-9-3-5-13-30(25)33(37)38/h2-18,20,22H,19,21H2,1H3,(H,35,36)(H,37,38)
InChIKeySLFYHLKVQLZJTG-UHFFFAOYSA-N
XLogP6.84
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid with MolForge

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Related Compounds

10-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]cyclodeca-1,3,5,7,9-pentaene-1-carboxylic acid
CID 163426192
N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide
CID 141063789
2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid
CID 23017596
N-[2-butyl-5-(phenylmethoxymethyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142214275
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
2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid
CID 23436563
N-[2-[(2-methylphenyl)methyl]phenyl]-2-(3-phenylmethoxyphenyl)propanamide
CID 142081798
2-[[4-[[2-(2-phenylpropanoylamino)phenoxy]methyl]phenyl]methyl]benzoic acid
CID 174471570
4-[4-fluoro-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 10156574
ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 91562881
4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23016966

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid?
The IUPAC name of 2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid (CID 23017064) is 2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid is CC(C(=O)Nc1cc(COc2cccnc2)ccc1Cc1ccccc1C(=O)O)c1cccc2ccccc12.
What is the InChIKey of 2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid?
The InChIKey is SLFYHLKVQLZJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-22(28-14-6-10-24-8-2-4-12-29(24)28)32(36)35-31-18-23(21-39-27-11-7-17-34-20-27)15-16-26(31)19-25-9-3-5-13-30(25)33(37)38/h2-18,20,22H,19,21H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid?
2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid has a molecular weight of 516.60 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid is sourced from PubChem (CID 23017064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).