(E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one

C18H13ClO3 — CID 60593522

IUPAC(E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(O)c(Cl)c2)oc2ccccc12
InChIInChI=1S/C18H13ClO3/c1-11-13-4-2-3-5-17(13)22-18(11)16(21)9-7-12-6-8-15(20)14(19)10-12/h2-10,20H,1H3/b9-7+
InChIKeyHGVVCLDAQTYMQJ-VQHVLOKHSA-N
MW312.75 g/mol
LogP5.00
Rot. Bonds3

About (E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one

(E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one (PubChem CID 60593522) has the molecular formula C18H13ClO3 and a molecular weight of 312.75 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one
PubChem CID60593522
Molecular FormulaC18H13ClO3
Molecular Weight312.75 g/mol
Exact Mass312.06
IUPAC Name(E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(O)c(Cl)c2)oc2ccccc12
InChIInChI=1S/C18H13ClO3/c1-11-13-4-2-3-5-17(13)22-18(11)16(21)9-7-12-6-8-15(20)14(19)10-12/h2-10,20H,1H3/b9-7+
InChIKeyHGVVCLDAQTYMQJ-VQHVLOKHSA-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'}

Analyze (E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(E)-3-(3-methyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 34046952
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 34046964
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 34047124
(E)-3-(3-chloro-4-hydroxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 52771858
1-(5-chloro-1-benzofuran-2-yl)-3-(3-chloro-4-hydroxyphenyl)prop-2-en-1-one
CID 75921748
(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enamide
CID 131243997
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 75268565
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922
N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 9297287
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 52771907
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 52771941

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one (CID 60593522) is (E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccc(O)c(Cl)c2)oc2ccccc12.
What is the InChIKey of (E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one?
The InChIKey is HGVVCLDAQTYMQJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H13ClO3/c1-11-13-4-2-3-5-17(13)22-18(11)16(21)9-7-12-6-8-15(20)14(19)10-12/h2-10,20H,1H3/b9-7+.
What are the key properties of (E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one?
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-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-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 60593522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).