3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C18H17ClO6 — CID 73390374

IUPAC3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2cc(O)c(O)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C18H17ClO6/c1-23-15-8-11(9-16(24-2)18(15)25-3)13(20)5-4-10-6-12(19)17(22)14(21)7-10/h4-9,21-22H,1-3H3
InChIKeySZJWKDVWKKBRNR-UHFFFAOYSA-N
MW364.78 g/mol
LogP3.67
Rot. Bonds6

About 3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 73390374) has the molecular formula C18H17ClO6 and a molecular weight of 364.78 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID73390374
Molecular FormulaC18H17ClO6
Molecular Weight364.78 g/mol
Exact Mass364.07
IUPAC Name3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2cc(O)c(O)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C18H17ClO6/c1-23-15-8-11(9-16(24-2)18(15)25-3)13(20)5-4-10-6-12(19)17(22)14(21)7-10/h4-9,21-22H,1-3H3
InChIKeySZJWKDVWKKBRNR-UHFFFAOYSA-N
XLogP3.67
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155779696
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 73390374) is 3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)C=Cc2cc(O)c(O)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of 3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is SZJWKDVWKKBRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO6/c1-23-15-8-11(9-16(24-2)18(15)25-3)13(20)5-4-10-6-12(19)17(22)14(21)7-10/h4-9,21-22H,1-3H3.
What are the key properties of 3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 364.78 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 73390374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).