3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid

C29H27NO3 — CID 146620058

IUPAC3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(CC(=O)Nc3cc4ccccc4cc3C(=O)O)cc2)cc1
InChIInChI=1S/C29H27NO3/c1-2-3-6-20-9-13-22(14-10-20)23-15-11-21(12-16-23)17-28(31)30-27-19-25-8-5-4-7-24(25)18-26(27)29(32)33/h4-5,7-16,18-19H,2-3,6,17H2,1H3,(H,30,31)(H,32,33)
InChIKeyQKIWSXWPXOBQQH-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.73
Rot. Bonds8

About 3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid

3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid (PubChem CID 146620058) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid
PubChem CID146620058
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(CC(=O)Nc3cc4ccccc4cc3C(=O)O)cc2)cc1
InChIInChI=1S/C29H27NO3/c1-2-3-6-20-9-13-22(14-10-20)23-15-11-21(12-16-23)17-28(31)30-27-19-25-8-5-4-7-24(25)18-26(27)29(32)33/h4-5,7-16,18-19H,2-3,6,17H2,1H3,(H,30,31)(H,32,33)
InChIKeyQKIWSXWPXOBQQH-UHFFFAOYSA-N
XLogP6.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(4-phenylphenyl)propanoylamino]naphthalene-2-carboxylic acid
CID 146620003
2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid
CID 146620035
N-(2-aminophenyl)-2-(4-butylphenyl)acetamide;hydrochloride
CID 119422754
3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid
CID 43170984
2-(4-butylphenyl)-N-(2-propan-2-ylphenyl)acetamide
CID 110178593
3-[(2-acetamidoacetyl)amino]naphthalene-2-carboxylic acid
CID 24702381
2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
CID 11552978
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
3-(methylcarbamoylamino)naphthalene-2-carboxylic acid
CID 61189207
N-(4-butylphenyl)-2-naphthalen-1-ylacetamide
CID 7314094
1-butyl-4-phenylbenzene;ethane
CID 143743409

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid (CID 146620058) is 3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid is CCCCc1ccc(-c2ccc(CC(=O)Nc3cc4ccccc4cc3C(=O)O)cc2)cc1.
What is the InChIKey of 3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid?
The InChIKey is QKIWSXWPXOBQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c1-2-3-6-20-9-13-22(14-10-20)23-15-11-21(12-16-23)17-28(31)30-27-19-25-8-5-4-7-24(25)18-26(27)29(32)33/h4-5,7-16,18-19H,2-3,6,17H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid?
3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 146620058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).