(E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one

C18H13ClO3 — CID 141465563

IUPAC(E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCc1coc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)c(O)c12
InChIInChI=1S/C18H13ClO3/c1-11-10-22-16-9-7-14(18(21)17(11)16)15(20)8-4-12-2-5-13(19)6-3-12/h2-10,21H,1H3/b8-4+
InChIKeyOWVLIOXVSNXSER-XBXARRHUSA-N
MW312.75 g/mol
LogP5.00
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one (PubChem CID 141465563) has the molecular formula C18H13ClO3 and a molecular weight of 312.75 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one
PubChem CID141465563
Molecular FormulaC18H13ClO3
Molecular Weight312.75 g/mol
Exact Mass312.06
IUPAC Name(E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCc1coc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)c(O)c12
InChIInChI=1S/C18H13ClO3/c1-11-10-22-16-9-7-14(18(21)17(11)16)15(20)8-4-12-2-5-13(19)6-3-12/h2-10,21H,1H3/b8-4+
InChIKeyOWVLIOXVSNXSER-XBXARRHUSA-N
XLogP5.00
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 55.00
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-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 141465556
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 11501219
2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid
CID 4612769
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-hydroxy-3-methyl-1-benzofuran-5-carboxamide
CID 141480486
3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 69473253
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
CID 6266245
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 42485639
(E)-3-(4-chlorophenyl)-1-(6-hydroxy-3-phenyl-1-benzofuran-5-yl)prop-2-en-1-one
CID 25147889

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one (CID 141465563) is (E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one is Cc1coc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)c(O)c12.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one?
The InChIKey is OWVLIOXVSNXSER-XBXARRHUSA-N. The full InChI is InChI=1S/C18H13ClO3/c1-11-10-22-16-9-7-14(18(21)17(11)16)15(20)8-4-12-2-5-13(19)6-3-12/h2-10,21H,1H3/b8-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one has a molecular weight of 312.75 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one is sourced from PubChem (CID 141465563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).