N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide

C24H25NO7 — CID 118732575

IUPACN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide
SMILESCCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12
InChIInChI=1S/C24H25NO7/c1-3-4-5-10-29-22-19(28-2)9-7-16-12-17(24(27)32-21(16)22)23(26)25-13-15-6-8-18-20(11-15)31-14-30-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,26)
InChIKeyHZWTWWBWQVRNNN-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.03
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide (PubChem CID 118732575) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide
PubChem CID118732575
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide
SMILESCCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12
InChIInChI=1S/C24H25NO7/c1-3-4-5-10-29-22-19(28-2)9-7-16-12-17(24(27)32-21(16)22)23(26)25-13-15-6-8-18-20(11-15)31-14-30-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,26)
InChIKeyHZWTWWBWQVRNNN-UHFFFAOYSA-N
XLogP4.03
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide (CID 118732575) is N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide is CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide?
The InChIKey is HZWTWWBWQVRNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-3-4-5-10-29-22-19(28-2)9-7-16-12-17(24(27)32-21(16)22)23(26)25-13-15-6-8-18-20(11-15)31-14-30-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide has a molecular weight of 439.46 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide is sourced from PubChem (CID 118732575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).