13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate

C30H37NO5 — CID 162356830

IUPAC13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCCn1c(=O)ccc2cc(-c3ccccc3)c(=O)oc21
InChIInChI=1S/C30H37NO5/c1-2-28(33)35-22-16-11-9-7-5-3-4-6-8-10-15-21-31-27(32)20-19-25-23-26(30(34)36-29(25)31)24-17-13-12-14-18-24/h2,12-14,17-20,23H,1,3-11,15-16,21-22H2
InChIKeyFPXAHJPNCKGARZ-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.64
Rot. Bonds16

About 13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate

13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate (PubChem CID 162356830) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is 13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate.

Molecular Properties

Compound Name13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate
PubChem CID162356830
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCCn1c(=O)ccc2cc(-c3ccccc3)c(=O)oc21
InChIInChI=1S/C30H37NO5/c1-2-28(33)35-22-16-11-9-7-5-3-4-6-8-10-15-21-31-27(32)20-19-25-23-26(30(34)36-29(25)31)24-17-13-12-14-18-24/h2,12-14,17-20,23H,1,3-11,15-16,21-22H2
InChIKeyFPXAHJPNCKGARZ-UHFFFAOYSA-N
XLogP6.64
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate?
The IUPAC name of 13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate (CID 162356830) is 13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate.
What is the SMILES notation for 13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate?
The canonical SMILES for 13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCCn1c(=O)ccc2cc(-c3ccccc3)c(=O)oc21.
What is the InChIKey of 13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate?
The InChIKey is FPXAHJPNCKGARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO5/c1-2-28(33)35-22-16-11-9-7-5-3-4-6-8-10-15-21-31-27(32)20-19-25-23-26(30(34)36-29(25)31)24-17-13-12-14-18-24/h2,12-14,17-20,23H,1,3-11,15-16,21-22H2.
What are the key properties of 13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate?
13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate has a molecular weight of 491.63 g/mol, XLogP of 6.64, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,7-dioxo-3-phenylpyrano[2,3-b]pyridin-8-yl)tridecyl prop-2-enoate is sourced from PubChem (CID 162356830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).