2-methylidene-5-perylen-1-ylpentanoic acid

C26H20O2 — CID 21072195

IUPAC2-methylidene-5-perylen-1-ylpentanoic acid
SMILESC=C(CCCc1ccc2cccc3c4cccc5cccc(c1c23)c54)C(=O)O
InChIInChI=1S/C26H20O2/c1-16(26(27)28)6-2-7-19-15-14-18-10-4-12-21-20-11-3-8-17-9-5-13-22(23(17)20)25(19)24(18)21/h3-5,8-15H,1-2,6-7H2,(H,27,28)
InChIKeySAFHIDXFUVXQPT-UHFFFAOYSA-N
MW364.44 g/mol
LogP6.70
Rot. Bonds5

About 2-methylidene-5-perylen-1-ylpentanoic acid

2-methylidene-5-perylen-1-ylpentanoic acid (PubChem CID 21072195) has the molecular formula C26H20O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-methylidene-5-perylen-1-ylpentanoic acid.

Molecular Properties

Compound Name2-methylidene-5-perylen-1-ylpentanoic acid
PubChem CID21072195
Molecular FormulaC26H20O2
Molecular Weight364.44 g/mol
Exact Mass364.15
IUPAC Name2-methylidene-5-perylen-1-ylpentanoic acid
SMILESC=C(CCCc1ccc2cccc3c4cccc5cccc(c1c23)c54)C(=O)O
InChIInChI=1S/C26H20O2/c1-16(26(27)28)6-2-7-19-15-14-18-10-4-12-21-20-11-3-8-17-9-5-13-22(23(17)20)25(19)24(18)21/h3-5,8-15H,1-2,6-7H2,(H,27,28)
InChIKeySAFHIDXFUVXQPT-UHFFFAOYSA-N
XLogP6.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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2-(naphthalen-1-ylmethyl)prop-2-enoic acid
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4-(4,5-dioxopyren-1-yl)butanoic acid
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5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one
CID 175739352
8-butylbenzo[e]pyrene
CID 150037437
2-perylen-1-ylacetaldehyde
CID 152750070
4-oxo-4-perylen-1-ylbutanoic acid
CID 86645554
3-perylen-3-ylpropanamide
CID 149172575
(Z)-18-perylen-1-yloctadec-9-en-1-amine
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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5-perylen-1-ylpentanoic acid?
The IUPAC name of 2-methylidene-5-perylen-1-ylpentanoic acid (CID 21072195) is 2-methylidene-5-perylen-1-ylpentanoic acid.
What is the SMILES notation for 2-methylidene-5-perylen-1-ylpentanoic acid?
The canonical SMILES for 2-methylidene-5-perylen-1-ylpentanoic acid is C=C(CCCc1ccc2cccc3c4cccc5cccc(c1c23)c54)C(=O)O.
What is the InChIKey of 2-methylidene-5-perylen-1-ylpentanoic acid?
The InChIKey is SAFHIDXFUVXQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O2/c1-16(26(27)28)6-2-7-19-15-14-18-10-4-12-21-20-11-3-8-17-9-5-13-22(23(17)20)25(19)24(18)21/h3-5,8-15H,1-2,6-7H2,(H,27,28).
What are the key properties of 2-methylidene-5-perylen-1-ylpentanoic acid?
2-methylidene-5-perylen-1-ylpentanoic acid has a molecular weight of 364.44 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-perylen-1-ylpentanoic acid is sourced from PubChem (CID 21072195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).