5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate

C27H29NO5 — CID 143118750

IUPAC5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOc1ccc2c3c(cccc13)C(=O)N(C1CCC=CCC1)C2=O
InChIInChI=1S/C27H29NO5/c1-2-24(29)33-18-9-5-8-17-32-23-16-15-22-25-20(23)13-10-14-21(25)26(30)28(27(22)31)19-11-6-3-4-7-12-19/h2-4,10,13-16,19H,1,5-9,11-12,17-18H2
InChIKeyDZDOAQYMPZJDQW-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.21
Rot. Bonds9

About 5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate

5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate (PubChem CID 143118750) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate.

Molecular Properties

Compound Name5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate
PubChem CID143118750
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOc1ccc2c3c(cccc13)C(=O)N(C1CCC=CCC1)C2=O
InChIInChI=1S/C27H29NO5/c1-2-24(29)33-18-9-5-8-17-32-23-16-15-22-25-20(23)13-10-14-21(25)26(30)28(27(22)31)19-11-6-3-4-7-12-19/h2-4,10,13-16,19H,1,5-9,11-12,17-18H2
InChIKeyDZDOAQYMPZJDQW-UHFFFAOYSA-N
XLogP5.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate?
The IUPAC name of 5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate (CID 143118750) is 5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate.
What is the SMILES notation for 5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate?
The canonical SMILES for 5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate is C=CC(=O)OCCCCCOc1ccc2c3c(cccc13)C(=O)N(C1CCC=CCC1)C2=O.
What is the InChIKey of 5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate?
The InChIKey is DZDOAQYMPZJDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-2-24(29)33-18-9-5-8-17-32-23-16-15-22-25-20(23)13-10-14-21(25)26(30)28(27(22)31)19-11-6-3-4-7-12-19/h2-4,10,13-16,19H,1,5-9,11-12,17-18H2.
What are the key properties of 5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate?
5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate has a molecular weight of 447.53 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate is sourced from PubChem (CID 143118750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).