2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one

C22H18O3 — CID 145204735

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one
SMILESC=C/C=C(\C=C)c1coc2ccc3cc4c(cc3c2c1=O)OCCC4
InChIInChI=1S/C22H18O3/c1-3-6-14(4-2)18-13-25-19-9-8-15-11-16-7-5-10-24-20(16)12-17(15)21(19)22(18)23/h3-4,6,8-9,11-13H,1-2,5,7,10H2/b14-6+
InChIKeyCXQASJSYTWETLF-MKMNVTDBSA-N
MW330.38 g/mol
LogP5.03
Rot. Bonds3

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one

2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one (PubChem CID 145204735) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one
PubChem CID145204735
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one
SMILESC=C/C=C(\C=C)c1coc2ccc3cc4c(cc3c2c1=O)OCCC4
InChIInChI=1S/C22H18O3/c1-3-6-14(4-2)18-13-25-19-9-8-15-11-16-7-5-10-24-20(16)12-17(15)21(19)22(18)23/h3-4,6,8-9,11-13H,1-2,5,7,10H2/b14-6+
InChIKeyCXQASJSYTWETLF-MKMNVTDBSA-N
XLogP5.03
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one (CID 145204735) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one is C=C/C=C(\C=C)c1coc2ccc3cc4c(cc3c2c1=O)OCCC4.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one?
The InChIKey is CXQASJSYTWETLF-MKMNVTDBSA-N. The full InChI is InChI=1S/C22H18O3/c1-3-6-14(4-2)18-13-25-19-9-8-15-11-16-7-5-10-24-20(16)12-17(15)21(19)22(18)23/h3-4,6,8-9,11-13H,1-2,5,7,10H2/b14-6+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one?
2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one has a molecular weight of 330.38 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one is sourced from PubChem (CID 145204735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).