2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one

C20H16O2 — CID 145204602

IUPAC2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one
SMILESC=C/C(=C\C=C\C)c1coc2ccc3ccccc3c2c1=O
InChIInChI=1S/C20H16O2/c1-3-5-8-14(4-2)17-13-22-18-12-11-15-9-6-7-10-16(15)19(18)20(17)21/h3-13H,2H2,1H3/b5-3+,14-8+
InChIKeyGZRAZIVNZYOHIN-YUCZBXEJSA-N
MW288.35 g/mol
LogP5.09
Rot. Bonds3

About 2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one

2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one (PubChem CID 145204602) has the molecular formula C20H16O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one.

Molecular Properties

Compound Name2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one
PubChem CID145204602
Molecular FormulaC20H16O2
Molecular Weight288.35 g/mol
Exact Mass288.12
IUPAC Name2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one
SMILESC=C/C(=C\C=C\C)c1coc2ccc3ccccc3c2c1=O
InChIInChI=1S/C20H16O2/c1-3-5-8-14(4-2)17-13-22-18-12-11-15-9-6-7-10-16(15)19(18)20(17)21/h3-13H,2H2,1H3/b5-3+,14-8+
InChIKeyGZRAZIVNZYOHIN-YUCZBXEJSA-N
XLogP5.09
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.35
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E)-hexa-1,3,5-trien-3-yl]-9,10-dihydro-8H-chromeno[7,6-f]chromen-1-one
CID 145204735
3-ethyl-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]furo[3,2-b]pyridine
CID 144953340
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
1-prop-2-enylbenzo[e][1]benzofuran
CID 57196603
1-methylbenzo[e][1]benzofuran
CID 13085655
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
CID 144768170
benzo[e][1]benzofuran-1-ylmethanol
CID 13405240
ethane;9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-10-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anthracene
CID 143808734
3-[(Z)-3-naphthalen-2-ylprop-2-enoyl]chromen-4-one
CID 92909326
5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene
CID 144761623
2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one
CID 132572532
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridin-3-amine
CID 145073918

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one?
The IUPAC name of 2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one (CID 145204602) is 2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one.
What is the SMILES notation for 2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one?
The canonical SMILES for 2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one is C=C/C(=C\C=C\C)c1coc2ccc3ccccc3c2c1=O.
What is the InChIKey of 2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one?
The InChIKey is GZRAZIVNZYOHIN-YUCZBXEJSA-N. The full InChI is InChI=1S/C20H16O2/c1-3-5-8-14(4-2)17-13-22-18-12-11-15-9-6-7-10-16(15)19(18)20(17)21/h3-13H,2H2,1H3/b5-3+,14-8+.
What are the key properties of 2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one?
2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one has a molecular weight of 288.35 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one is sourced from PubChem (CID 145204602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).