(2-formylacridin-3-yl) 2-methylhexanoate

C21H21NO3 — CID 174446325

IUPAC(2-formylacridin-3-yl) 2-methylhexanoate
SMILESCCCCC(C)C(=O)Oc1cc2nc3ccccc3cc2cc1C=O
InChIInChI=1S/C21H21NO3/c1-3-4-7-14(2)21(24)25-20-12-19-16(11-17(20)13-23)10-15-8-5-6-9-18(15)22-19/h5-6,8-14H,3-4,7H2,1-2H3
InChIKeyQMCLLPDRTONFSF-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.93
Rot. Bonds6

About (2-formylacridin-3-yl) 2-methylhexanoate

(2-formylacridin-3-yl) 2-methylhexanoate (PubChem CID 174446325) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2-formylacridin-3-yl) 2-methylhexanoate.

Molecular Properties

Compound Name(2-formylacridin-3-yl) 2-methylhexanoate
PubChem CID174446325
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(2-formylacridin-3-yl) 2-methylhexanoate
SMILESCCCCC(C)C(=O)Oc1cc2nc3ccccc3cc2cc1C=O
InChIInChI=1S/C21H21NO3/c1-3-4-7-14(2)21(24)25-20-12-19-16(11-17(20)13-23)10-15-8-5-6-9-18(15)22-19/h5-6,8-14H,3-4,7H2,1-2H3
InChIKeyQMCLLPDRTONFSF-UHFFFAOYSA-N
XLogP4.93
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
3-(2-methylacridin-3-yl)acridine-2-carbaldehyde
CID 58719315
bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde
CID 174439522
acridine;heptane
CID 158562494
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
2-(2-methyloctanoyloxy)benzenesulfonic acid
CID 22639146
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
(2-methylphenyl) 2-methylpentanoate
CID 68905872
[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
CID 177246707
methyl 2-quinolin-3-yloxyhexanoate
CID 107386801
acridine-3-carboxylic acid;decan-1-amine
CID 161148808
2-[1-methoxypropan-2-yl(methyl)amino]quinoline-3-carbaldehyde
CID 61451313

Frequently Asked Questions

What is the IUPAC name of (2-formylacridin-3-yl) 2-methylhexanoate?
The IUPAC name of (2-formylacridin-3-yl) 2-methylhexanoate (CID 174446325) is (2-formylacridin-3-yl) 2-methylhexanoate.
What is the SMILES notation for (2-formylacridin-3-yl) 2-methylhexanoate?
The canonical SMILES for (2-formylacridin-3-yl) 2-methylhexanoate is CCCCC(C)C(=O)Oc1cc2nc3ccccc3cc2cc1C=O.
What is the InChIKey of (2-formylacridin-3-yl) 2-methylhexanoate?
The InChIKey is QMCLLPDRTONFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-4-7-14(2)21(24)25-20-12-19-16(11-17(20)13-23)10-15-8-5-6-9-18(15)22-19/h5-6,8-14H,3-4,7H2,1-2H3.
What are the key properties of (2-formylacridin-3-yl) 2-methylhexanoate?
(2-formylacridin-3-yl) 2-methylhexanoate has a molecular weight of 335.40 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylacridin-3-yl) 2-methylhexanoate is sourced from PubChem (CID 174446325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).