N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

C18H17NO4 — CID 19154845

IUPACN-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
SMILESCOCC(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C18H17NO4/c1-11(10-22-2)19-17(20)15-9-14-13-6-4-3-5-12(13)7-8-16(14)23-18(15)21/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyBHFVUBUJTMXLAX-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.71
Rot. Bonds4

About N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 19154845) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
PubChem CID19154845
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC NameN-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
SMILESCOCC(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C18H17NO4/c1-11(10-22-2)19-17(20)15-9-14-13-6-4-3-5-12(13)7-8-16(14)23-18(15)21/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyBHFVUBUJTMXLAX-UHFFFAOYSA-N
XLogP2.71
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (CID 19154845) is N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is COCC(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?
The InChIKey is BHFVUBUJTMXLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11(10-22-2)19-17(20)15-9-14-13-6-4-3-5-12(13)7-8-16(14)23-18(15)21/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?
N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 19154845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).