5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene

C21H21FO — CID 139563084

IUPAC5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene
SMILESC=C(CCC(=C)c1cccc2c1CCCO2)c1ccc(F)cc1
InChIInChI=1S/C21H21FO/c1-15(17-10-12-18(22)13-11-17)8-9-16(2)19-5-3-7-21-20(19)6-4-14-23-21/h3,5,7,10-13H,1-2,4,6,8-9,14H2
InChIKeyQVGKBKKHQIGHRA-UHFFFAOYSA-N
MW308.40 g/mol
LogP5.66
Rot. Bonds5

About 5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene

5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene (PubChem CID 139563084) has the molecular formula C21H21FO and a molecular weight of 308.40 g/mol. Its IUPAC name is 5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene
PubChem CID139563084
Molecular FormulaC21H21FO
Molecular Weight308.40 g/mol
Exact Mass308.16
IUPAC Name5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene
SMILESC=C(CCC(=C)c1cccc2c1CCCO2)c1ccc(F)cc1
InChIInChI=1S/C21H21FO/c1-15(17-10-12-18(22)13-11-17)8-9-16(2)19-5-3-7-21-20(19)6-4-14-23-21/h3,5,7,10-13H,1-2,4,6,8-9,14H2
InChIKeyQVGKBKKHQIGHRA-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene?
The IUPAC name of 5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene (CID 139563084) is 5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene is C=C(CCC(=C)c1cccc2c1CCCO2)c1ccc(F)cc1.
What is the InChIKey of 5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene?
The InChIKey is QVGKBKKHQIGHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO/c1-15(17-10-12-18(22)13-11-17)8-9-16(2)19-5-3-7-21-20(19)6-4-14-23-21/h3,5,7,10-13H,1-2,4,6,8-9,14H2.
What are the key properties of 5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene?
5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene has a molecular weight of 308.40 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluorophenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 139563084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).