7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one

C21H22O2 — CID 139329746

IUPAC7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one
SMILESCCc1ccc(CC/C=C/c2ccc3c(c2)OCCC3=O)cc1
InChIInChI=1S/C21H22O2/c1-2-16-7-9-17(10-8-16)5-3-4-6-18-11-12-19-20(22)13-14-23-21(19)15-18/h4,6-12,15H,2-3,5,13-14H2,1H3/b6-4+
InChIKeyPXIHYOXUUSRENP-GQCTYLIASA-N
MW306.41 g/mol
LogP4.86
Rot. Bonds5

About 7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one

7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one (PubChem CID 139329746) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one
PubChem CID139329746
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one
SMILESCCc1ccc(CC/C=C/c2ccc3c(c2)OCCC3=O)cc1
InChIInChI=1S/C21H22O2/c1-2-16-7-9-17(10-8-16)5-3-4-6-18-11-12-19-20(22)13-14-23-21(19)15-18/h4,6-12,15H,2-3,5,13-14H2,1H3/b6-4+
InChIKeyPXIHYOXUUSRENP-GQCTYLIASA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one
CID 155211404
5-[(E)-4-(4-ethylphenyl)but-1-enyl]-1-benzofuran-3-one
CID 139329778
4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal
CID 170482549
6-(3-bromoprop-1-enyl)-2,3-dihydrochromen-4-one
CID 169476137
6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one
CID 151176970
N-[3-(4-oxo-2,3-dihydrochromen-6-yl)prop-2-enyl]acetamide
CID 169466156
6-butyl-2,3-dihydrochromen-4-one
CID 66595033
acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium
CID 158572483
7-methyl-2,3-dihydrochromen-4-one;hydrochloride
CID 127263931
6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 150818824
7-pent-1-enyl-1,5-benzodioxepin-3-one
CID 75295641
6-ethyl-2,3-dihydro-1-benzofuran
CID 59981216

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one (CID 139329746) is 7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one is CCc1ccc(CC/C=C/c2ccc3c(c2)OCCC3=O)cc1.
What is the InChIKey of 7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one?
The InChIKey is PXIHYOXUUSRENP-GQCTYLIASA-N. The full InChI is InChI=1S/C21H22O2/c1-2-16-7-9-17(10-8-16)5-3-4-6-18-11-12-19-20(22)13-14-23-21(19)15-18/h4,6-12,15H,2-3,5,13-14H2,1H3/b6-4+.
What are the key properties of 7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one?
7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one has a molecular weight of 306.41 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 139329746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).