3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate

C32H27NO5 — CID 143118762

IUPAC3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc2c3c(cccc13)C(=O)N(C1c3ccccc3C3C=CC=CC31C)C2=O
InChIInChI=1S/C32H27NO5/c1-3-27(34)38-19-9-18-37-26-16-15-24-28-22(26)12-8-13-23(28)30(35)33(31(24)36)29-21-11-5-4-10-20(21)25-14-6-7-17-32(25,29)2/h3-8,10-17,25,29H,1,9,18-19H2,2H3
InChIKeyHDLDWTWVDZPFLM-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.90
Rot. Bonds7

About 3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate

3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate (PubChem CID 143118762) has the molecular formula C32H27NO5 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate.

Molecular Properties

Compound Name3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate
PubChem CID143118762
Molecular FormulaC32H27NO5
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc2c3c(cccc13)C(=O)N(C1c3ccccc3C3C=CC=CC31C)C2=O
InChIInChI=1S/C32H27NO5/c1-3-27(34)38-19-9-18-37-26-16-15-24-28-22(26)12-8-13-23(28)30(35)33(31(24)36)29-21-11-5-4-10-20(21)25-14-6-7-17-32(25,29)2/h3-8,10-17,25,29H,1,9,18-19H2,2H3
InChIKeyHDLDWTWVDZPFLM-UHFFFAOYSA-N
XLogP5.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate
CID 58942713
5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate
CID 143118750
2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate
CID 137492169
3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate
CID 54278083
2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione
CID 122381519
2-[4-[3-[3-[4-(2-prop-2-enoyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]naphthalen-2-yl]naphthalen-1-yl]oxyethyl prop-2-enoate
CID 118232952
3-(2,3-dimethylphenoxy)propyl prop-2-enoate
CID 151952529
(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate
CID 11545357
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416
2-(3-aminopropyl)-6-(2-methoxyethoxy)benzo[de]isoquinoline-1,3-dione
CID 71661976
[5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate
CID 130410591
ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate
CID 91145744

Frequently Asked Questions

What is the IUPAC name of 3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate?
The IUPAC name of 3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate (CID 143118762) is 3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate.
What is the SMILES notation for 3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate?
The canonical SMILES for 3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate is C=CC(=O)OCCCOc1ccc2c3c(cccc13)C(=O)N(C1c3ccccc3C3C=CC=CC31C)C2=O.
What is the InChIKey of 3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate?
The InChIKey is HDLDWTWVDZPFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO5/c1-3-27(34)38-19-9-18-37-26-16-15-24-28-22(26)12-8-13-23(28)30(35)33(31(24)36)29-21-11-5-4-10-20(21)25-14-6-7-17-32(25,29)2/h3-8,10-17,25,29H,1,9,18-19H2,2H3.
What are the key properties of 3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate?
3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate has a molecular weight of 505.57 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate is sourced from PubChem (CID 143118762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).