prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate

C17H17NO6 — CID 86290408

IUPACprop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate
SMILESC=CCOC(=O)NCCCc1cc(=O)oc2c(C=O)c(O)ccc12
InChIInChI=1S/C17H17NO6/c1-2-8-23-17(22)18-7-3-4-11-9-15(21)24-16-12(11)5-6-14(20)13(16)10-19/h2,5-6,9-10,20H,1,3-4,7-8H2,(H,18,22)
InChIKeyKQVNKJFKBRITEO-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.16
Rot. Bonds7

About prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate

prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate (PubChem CID 86290408) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate
PubChem CID86290408
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Nameprop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate
SMILESC=CCOC(=O)NCCCc1cc(=O)oc2c(C=O)c(O)ccc12
InChIInChI=1S/C17H17NO6/c1-2-8-23-17(22)18-7-3-4-11-9-15(21)24-16-12(11)5-6-14(20)13(16)10-19/h2,5-6,9-10,20H,1,3-4,7-8H2,(H,18,22)
InChIKeyKQVNKJFKBRITEO-UHFFFAOYSA-N
XLogP2.16
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate?
The IUPAC name of prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate (CID 86290408) is prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate?
The canonical SMILES for prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate is C=CCOC(=O)NCCCc1cc(=O)oc2c(C=O)c(O)ccc12.
What is the InChIKey of prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate?
The InChIKey is KQVNKJFKBRITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-2-8-23-17(22)18-7-3-4-11-9-15(21)24-16-12(11)5-6-14(20)13(16)10-19/h2,5-6,9-10,20H,1,3-4,7-8H2,(H,18,22).
What are the key properties of prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate?
prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate has a molecular weight of 331.32 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate is sourced from PubChem (CID 86290408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).