(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

C17H15ClO4 — CID 6214893

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Cl)c1OC
InChIInChI=1S/C17H15ClO4/c1-21-16-10-11(9-14(18)17(16)22-2)3-8-15(20)12-4-6-13(19)7-5-12/h3-10,19H,1-2H3/b8-3+
InChIKeyVLLYUPGTHZFHSL-FPYGCLRLSA-N
MW318.76 g/mol
LogP3.96
Rot. Bonds5

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 6214893) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID6214893
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Cl)c1OC
InChIInChI=1S/C17H15ClO4/c1-21-16-10-11(9-14(18)17(16)22-2)3-8-15(20)12-4-6-13(19)7-5-12/h3-10,19H,1-2H3/b8-3+
InChIKeyVLLYUPGTHZFHSL-FPYGCLRLSA-N
XLogP3.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 5042284
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 137379036
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778
3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 73390374

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 6214893) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is VLLYUPGTHZFHSL-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-21-16-10-11(9-14(18)17(16)22-2)3-8-15(20)12-4-6-13(19)7-5-12/h3-10,19H,1-2H3/b8-3+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 318.76 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6214893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).