N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide

C20H17NO3 — CID 91644124

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide
SMILESCc1c(C(=O)NCC2Cc3ccccc32)c(=O)oc2ccccc12
InChIInChI=1S/C20H17NO3/c1-12-15-7-4-5-9-17(15)24-20(23)18(12)19(22)21-11-14-10-13-6-2-3-8-16(13)14/h2-9,14H,10-11H2,1H3,(H,21,22)
InChIKeyHWARAAXBEHEIBL-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.17
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide (PubChem CID 91644124) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide
PubChem CID91644124
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide
SMILESCc1c(C(=O)NCC2Cc3ccccc32)c(=O)oc2ccccc12
InChIInChI=1S/C20H17NO3/c1-12-15-7-4-5-9-17(15)24-20(23)18(12)19(22)21-11-14-10-13-6-2-3-8-16(13)14/h2-9,14H,10-11H2,1H3,(H,21,22)
InChIKeyHWARAAXBEHEIBL-UHFFFAOYSA-N
XLogP3.17
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide (CID 91644124) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide is Cc1c(C(=O)NCC2Cc3ccccc32)c(=O)oc2ccccc12.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide?
The InChIKey is HWARAAXBEHEIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-12-15-7-4-5-9-17(15)24-20(23)18(12)19(22)21-11-14-10-13-6-2-3-8-16(13)14/h2-9,14H,10-11H2,1H3,(H,21,22).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 91644124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).