4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid

C28H32N2O9 — CID 101268976

IUPAC4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)c(OC(=O)CCCCCCCCC(=O)c2cc(NC(C)=O)ccc2C(=O)O)c1
InChIInChI=1S/C28H32N2O9/c1-17(31)29-19-11-13-21(27(35)36)23(15-19)24(33)9-7-5-3-4-6-8-10-26(34)39-25-16-20(30-18(2)32)12-14-22(25)28(37)38/h11-16H,3-10H2,1-2H3,(H,29,31)(H,30,32)(H,35,36)(H,37,38)
InChIKeyCBALXWKSXLOPHQ-UHFFFAOYSA-N
MW540.57 g/mol
LogP4.91
Rot. Bonds15

About 4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid

4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid (PubChem CID 101268976) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 g/mol. Its IUPAC name is 4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid.

Molecular Properties

Compound Name4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid
PubChem CID101268976
Molecular FormulaC28H32N2O9
Molecular Weight540.57 g/mol
Exact Mass540.21
IUPAC Name4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)c(OC(=O)CCCCCCCCC(=O)c2cc(NC(C)=O)ccc2C(=O)O)c1
InChIInChI=1S/C28H32N2O9/c1-17(31)29-19-11-13-21(27(35)36)23(15-19)24(33)9-7-5-3-4-6-8-10-26(34)39-25-16-20(30-18(2)32)12-14-22(25)28(37)38/h11-16H,3-10H2,1-2H3,(H,29,31)(H,30,32)(H,35,36)(H,37,38)
InChIKeyCBALXWKSXLOPHQ-UHFFFAOYSA-N
XLogP4.91
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phthalic acid
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4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid
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4-amino-2-(3-oxobutanoyloxy)benzoic acid
CID 70599110
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CID 13221159
bis(5-acetamido-2-carboxyphenolate);lead(2+)
CID 88836547

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid?
The IUPAC name of 4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid (CID 101268976) is 4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid.
What is the SMILES notation for 4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid?
The canonical SMILES for 4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid is CC(=O)Nc1ccc(C(=O)O)c(OC(=O)CCCCCCCCC(=O)c2cc(NC(C)=O)ccc2C(=O)O)c1.
What is the InChIKey of 4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid?
The InChIKey is CBALXWKSXLOPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O9/c1-17(31)29-19-11-13-21(27(35)36)23(15-19)24(33)9-7-5-3-4-6-8-10-26(34)39-25-16-20(30-18(2)32)12-14-22(25)28(37)38/h11-16H,3-10H2,1-2H3,(H,29,31)(H,30,32)(H,35,36)(H,37,38).
What are the key properties of 4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid?
4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid has a molecular weight of 540.57 g/mol, XLogP of 4.91, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid is sourced from PubChem (CID 101268976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).