3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

C16H10Cl2O3 — CID 110209234

IUPAC3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=C(C=Cc1c(Cl)cccc1Cl)c1ccccc(=O)c1O
InChIInChI=1S/C16H10Cl2O3/c17-12-5-3-6-13(18)10(12)8-9-14(19)11-4-1-2-7-15(20)16(11)21/h1-9H,(H,20,21)
InChIKeyBCNCPIFFTXXGRR-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.96
Rot. Bonds3

About 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 110209234) has the molecular formula C16H10Cl2O3 and a molecular weight of 321.16 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID110209234
Molecular FormulaC16H10Cl2O3
Molecular Weight321.16 g/mol
Exact Mass320.00
IUPAC Name3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=C(C=Cc1c(Cl)cccc1Cl)c1ccccc(=O)c1O
InChIInChI=1S/C16H10Cl2O3/c17-12-5-3-6-13(18)10(12)8-9-14(19)11-4-1-2-7-15(20)16(11)21/h1-9H,(H,20,21)
InChIKeyBCNCPIFFTXXGRR-UHFFFAOYSA-N
XLogP3.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,5-dichlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 7947589
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 24824993
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 13402801
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
CID 131238884
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 6124116
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
2-(2-carboxyethenyl)-3-chlorobenzoic acid
CID 169460610
(Z)-3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 92909351
(E)-3-(2-chloro-6-fluorophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562947
3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 137379029

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 110209234) is 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is O=C(C=Cc1c(Cl)cccc1Cl)c1ccccc(=O)c1O.
What is the InChIKey of 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is BCNCPIFFTXXGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2O3/c17-12-5-3-6-13(18)10(12)8-9-14(19)11-4-1-2-7-15(20)16(11)21/h1-9H,(H,20,21).
What are the key properties of 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 321.16 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 110209234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).