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

C18H19NO6 — CID 86290409

IUPACprop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate
SMILESC=CCOC(=O)NCCCCc1cc(=O)oc2c(C=O)c(O)ccc12
InChIInChI=1S/C18H19NO6/c1-2-9-24-18(23)19-8-4-3-5-12-10-16(22)25-17-13(12)6-7-15(21)14(17)11-20/h2,6-7,10-11,21H,1,3-5,8-9H2,(H,19,23)
InChIKeyKTWUJSNNFLXRRL-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.55
Rot. Bonds8

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

prop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate (PubChem CID 86290409) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is prop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate
PubChem CID86290409
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Nameprop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate
SMILESC=CCOC(=O)NCCCCc1cc(=O)oc2c(C=O)c(O)ccc12
InChIInChI=1S/C18H19NO6/c1-2-9-24-18(23)19-8-4-3-5-12-10-16(22)25-17-13(12)6-7-15(21)14(17)11-20/h2,6-7,10-11,21H,1,3-5,8-9H2,(H,19,23)
InChIKeyKTWUJSNNFLXRRL-UHFFFAOYSA-N
XLogP2.55
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.55
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-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate?
The IUPAC name of prop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate (CID 86290409) is prop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate?
The canonical SMILES for prop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate is C=CCOC(=O)NCCCCc1cc(=O)oc2c(C=O)c(O)ccc12.
What is the InChIKey of prop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate?
The InChIKey is KTWUJSNNFLXRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-2-9-24-18(23)19-8-4-3-5-12-10-16(22)25-17-13(12)6-7-15(21)14(17)11-20/h2,6-7,10-11,21H,1,3-5,8-9H2,(H,19,23).
What are the key properties of prop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate?
prop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate has a molecular weight of 345.35 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate is sourced from PubChem (CID 86290409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).