2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid

C24H26O4 — CID 151443637

IUPAC2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c2ccccc2c(C(CCC)C(=O)O)c2ccccc12
InChIInChI=1S/C24H26O4/c1-3-9-19(23(25)26)21-15-11-5-7-13-17(15)22(20(10-4-2)24(27)28)18-14-8-6-12-16(18)21/h5-8,11-14,19-20H,3-4,9-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyPFAQIDGUCJZTOH-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.93
Rot. Bonds8

About 2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid

2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid (PubChem CID 151443637) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid.

Molecular Properties

Compound Name2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
PubChem CID151443637
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c2ccccc2c(C(CCC)C(=O)O)c2ccccc12
InChIInChI=1S/C24H26O4/c1-3-9-19(23(25)26)21-15-11-5-7-13-17(15)22(20(10-4-2)24(27)28)18-14-8-6-12-16(18)21/h5-8,11-14,19-20H,3-4,9-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyPFAQIDGUCJZTOH-UHFFFAOYSA-N
XLogP5.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 67565626
2-[(7R)-7-amino-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]pentanoic acid
CID 67309970
2-(2-methyl-1-benzofuran-3-yl)butanoic acid
CID 116987423
sulfanyl 2-phenylpentanoate
CID 174681002
4-methyl-2-phenylheptanoic acid
CID 65430207
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid
CID 123767989
2-quinolin-5-ylpentanoic acid
CID 83042751
2-naphthalen-1-yldodecanoic acid
CID 23333439
2-[2-(diaminomethylideneamino)phenyl]pentanoic acid
CID 174893265

Frequently Asked Questions

What is the IUPAC name of 2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid?
The IUPAC name of 2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid (CID 151443637) is 2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid.
What is the SMILES notation for 2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid?
The canonical SMILES for 2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid is CCCC(C(=O)O)c1c2ccccc2c(C(CCC)C(=O)O)c2ccccc12.
What is the InChIKey of 2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid?
The InChIKey is PFAQIDGUCJZTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-3-9-19(23(25)26)21-15-11-5-7-13-17(15)22(20(10-4-2)24(27)28)18-14-8-6-12-16(18)21/h5-8,11-14,19-20H,3-4,9-10H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid?
2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid is sourced from PubChem (CID 151443637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).