4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C17H18O5 — CID 11055762

IUPAC4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCOc1c(OCC(C)=O)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C17H18O5/c1-10(18)9-21-14-8-7-12-11-5-3-4-6-13(11)17(19)22-15(12)16(14)20-2/h7-8H,3-6,9H2,1-2H3
InChIKeyLJECJUBXWWXOGP-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.65
Rot. Bonds4

About 4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 11055762) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID11055762
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCOc1c(OCC(C)=O)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C17H18O5/c1-10(18)9-21-14-8-7-12-11-5-3-4-6-13(11)17(19)22-15(12)16(14)20-2/h7-8H,3-6,9H2,1-2H3
InChIKeyLJECJUBXWWXOGP-UHFFFAOYSA-N
XLogP2.65
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 11055762) is 4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is COc1c(OCC(C)=O)ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of 4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is LJECJUBXWWXOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-10(18)9-21-14-8-7-12-11-5-3-4-6-13(11)17(19)22-15(12)16(14)20-2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 302.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 11055762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).