N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide

C22H21N5O6 — CID 1442144

IUPACN-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C22H21N5O6/c1-4-31-18-11-16(27-12-23-25-26-27)19(32-5-2)10-15(18)24-21(28)14-9-13-7-6-8-17(30-3)20(13)33-22(14)29/h6-12H,4-5H2,1-3H3,(H,24,28)
InChIKeyNGFKFWYYNLOUSV-UHFFFAOYSA-N
MW451.44 g/mol
LogP2.83
Rot. Bonds8

About N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide

N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 1442144) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID1442144
Molecular FormulaC22H21N5O6
Molecular Weight451.44 g/mol
Exact Mass451.15
IUPAC NameN-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C22H21N5O6/c1-4-31-18-11-16(27-12-23-25-26-27)19(32-5-2)10-15(18)24-21(28)14-9-13-7-6-8-17(30-3)20(13)33-22(14)29/h6-12H,4-5H2,1-3H3,(H,24,28)
InChIKeyNGFKFWYYNLOUSV-UHFFFAOYSA-N
XLogP2.83
TPSA130.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 1442144) is N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide is CCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)c1cc2cccc(OC)c2oc1=O.
What is the InChIKey of N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is NGFKFWYYNLOUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6/c1-4-31-18-11-16(27-12-23-25-26-27)19(32-5-2)10-15(18)24-21(28)14-9-13-7-6-8-17(30-3)20(13)33-22(14)29/h6-12H,4-5H2,1-3H3,(H,24,28).
What are the key properties of N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide?
N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 451.44 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1442144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).