2-(6-formylpyren-1-yl)oxyacetic acid

C19H12O4 — CID 146576780

IUPAC2-(6-formylpyren-1-yl)oxyacetic acid
SMILESO=Cc1ccc2ccc3c(OCC(=O)O)ccc4ccc1c2c43
InChIInChI=1S/C19H12O4/c20-9-13-2-1-11-4-7-15-16(23-10-17(21)22)8-5-12-3-6-14(13)18(11)19(12)15/h1-9H,10H2,(H,21,22)
InChIKeyUQSPUZWUDHFLCZ-UHFFFAOYSA-N
MW304.30 g/mol
LogP3.86
Rot. Bonds4

About 2-(6-formylpyren-1-yl)oxyacetic acid

2-(6-formylpyren-1-yl)oxyacetic acid (PubChem CID 146576780) has the molecular formula C19H12O4 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-(6-formylpyren-1-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(6-formylpyren-1-yl)oxyacetic acid
PubChem CID146576780
Molecular FormulaC19H12O4
Molecular Weight304.30 g/mol
Exact Mass304.07
IUPAC Name2-(6-formylpyren-1-yl)oxyacetic acid
SMILESO=Cc1ccc2ccc3c(OCC(=O)O)ccc4ccc1c2c43
InChIInChI=1S/C19H12O4/c20-9-13-2-1-11-4-7-15-16(23-10-17(21)22)8-5-12-3-6-14(13)18(11)19(12)15/h1-9H,10H2,(H,21,22)
InChIKeyUQSPUZWUDHFLCZ-UHFFFAOYSA-N
XLogP3.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-phenylmethoxypyrene-1-carbaldehyde
CID 19738636
2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid
CID 122375975
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
2-(2,3-diformylphenoxy)acetic acid
CID 163373860
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid
CID 176819783
2-(2-chloro-6-formylphenoxy)acetic acid
CID 91570731
2-(5-formyl-2-hydroperoxyphenoxy)acetic acid
CID 87259258
2-[(2,6-dimethyl-3-pyridinyl)oxy]acetic acid
CID 91618796
2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid
CID 56974198
(2-formylnaphthalen-1-yl) 2-(2,4-dichlorophenoxy)acetate
CID 23010873
2-(5-formyl-6-hydroxynaphthalen-2-yl)oxyacetic acid
CID 88947014

Frequently Asked Questions

What is the IUPAC name of 2-(6-formylpyren-1-yl)oxyacetic acid?
The IUPAC name of 2-(6-formylpyren-1-yl)oxyacetic acid (CID 146576780) is 2-(6-formylpyren-1-yl)oxyacetic acid.
What is the SMILES notation for 2-(6-formylpyren-1-yl)oxyacetic acid?
The canonical SMILES for 2-(6-formylpyren-1-yl)oxyacetic acid is O=Cc1ccc2ccc3c(OCC(=O)O)ccc4ccc1c2c43.
What is the InChIKey of 2-(6-formylpyren-1-yl)oxyacetic acid?
The InChIKey is UQSPUZWUDHFLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O4/c20-9-13-2-1-11-4-7-15-16(23-10-17(21)22)8-5-12-3-6-14(13)18(11)19(12)15/h1-9H,10H2,(H,21,22).
What are the key properties of 2-(6-formylpyren-1-yl)oxyacetic acid?
2-(6-formylpyren-1-yl)oxyacetic acid has a molecular weight of 304.30 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-formylpyren-1-yl)oxyacetic acid is sourced from PubChem (CID 146576780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).