3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C17H20O4 — CID 2888438

IUPAC3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCOc1ccc2c3c(c(=O)oc2c1OCC)CCCC3
InChIInChI=1S/C17H20O4/c1-3-19-14-10-9-12-11-7-5-6-8-13(11)17(18)21-15(12)16(14)20-4-2/h9-10H,3-8H2,1-2H3
InChIKeyRLUPWMGTLHSBNG-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.47
Rot. Bonds4

About 3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 2888438) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID2888438
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCOc1ccc2c3c(c(=O)oc2c1OCC)CCCC3
InChIInChI=1S/C17H20O4/c1-3-19-14-10-9-12-11-7-5-6-8-13(11)17(18)21-15(12)16(14)20-4-2/h9-10H,3-8H2,1-2H3
InChIKeyRLUPWMGTLHSBNG-UHFFFAOYSA-N
XLogP3.47
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 2888438) is 3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CCOc1ccc2c3c(c(=O)oc2c1OCC)CCCC3.
What is the InChIKey of 3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is RLUPWMGTLHSBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-19-14-10-9-12-11-7-5-6-8-13(11)17(18)21-15(12)16(14)20-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 288.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 2888438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).