1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one

C19H17ClO5 — CID 123470022

IUPAC1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one
SMILESCOc1c(O)ccc(C=CC(=O)C=Cc2ccc(O)c(CO)c2)c1Cl
InChIInChI=1S/C19H17ClO5/c1-25-19-17(24)9-5-13(18(19)20)4-7-15(22)6-2-12-3-8-16(23)14(10-12)11-21/h2-10,21,23-24H,11H2,1H3
InChIKeyNNLAYDYLDVTBTJ-UHFFFAOYSA-N
MW360.79 g/mol
LogP3.55
Rot. Bonds6

About 1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one

1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one (PubChem CID 123470022) has the molecular formula C19H17ClO5 and a molecular weight of 360.79 g/mol. Its IUPAC name is 1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one
PubChem CID123470022
Molecular FormulaC19H17ClO5
Molecular Weight360.79 g/mol
Exact Mass360.08
IUPAC Name1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one
SMILESCOc1c(O)ccc(C=CC(=O)C=Cc2ccc(O)c(CO)c2)c1Cl
InChIInChI=1S/C19H17ClO5/c1-25-19-17(24)9-5-13(18(19)20)4-7-15(22)6-2-12-3-8-16(23)14(10-12)11-21/h2-10,21,23-24H,11H2,1H3
InChIKeyNNLAYDYLDVTBTJ-UHFFFAOYSA-N
XLogP3.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 121289546
(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
CID 127040112
2-(hydroxymethyl)-4-[2-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]ethenyl]phenol
CID 123931349
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 158866667
(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
CID 102317579
(3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one
CID 130295541
(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one
CID 159972505
5-[(E)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethenyl]benzene-1,3-diol
CID 121295383
1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
2-(hydroxymethyl)-4-[(E)-methoxyiminomethyl]phenol
CID 137263283
(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 118731497

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one?
The IUPAC name of 1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one (CID 123470022) is 1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for 1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for 1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one is COc1c(O)ccc(C=CC(=O)C=Cc2ccc(O)c(CO)c2)c1Cl.
What is the InChIKey of 1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one?
The InChIKey is NNLAYDYLDVTBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO5/c1-25-19-17(24)9-5-13(18(19)20)4-7-15(22)6-2-12-3-8-16(23)14(10-12)11-21/h2-10,21,23-24H,11H2,1H3.
What are the key properties of 1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one?
1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one has a molecular weight of 360.79 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 123470022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).