2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one

C18H18O4 — CID 123201778

IUPAC2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1cc(C(C)C)ccc1O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O4/c1-10(2)12-4-6-15(19)14(8-12)18(22)11(3)13-5-7-16(20)17(21)9-13/h4-10,19-21H,3H2,1-2H3
InChIKeyXKXGUADIBRBIHZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.82
Rot. Bonds4

About 2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one

2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 123201778) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID123201778
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1cc(C(C)C)ccc1O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O4/c1-10(2)12-4-6-15(19)14(8-12)18(22)11(3)13-5-7-16(20)17(21)9-13/h4-10,19-21H,3H2,1-2H3
InChIKeyXKXGUADIBRBIHZ-UHFFFAOYSA-N
XLogP3.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane
CID 162047317
3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 72742151
2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
CID 123723740
2-hydroxy-5-[(1S)-1-hydroxyethyl]benzoic acid
CID 131037950
2-hydroxy-N'-methyl-5-propan-2-ylbenzenecarboximidamide
CID 143733779
[3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone
CID 172840396
2-hydroxy-5-[tris(4-propan-2-ylphenyl)methyl]benzoic acid
CID 139751321
ethane;5-propan-2-yl-2-prop-1-en-2-ylphenol
CID 171837963
2,4-di(propan-2-yl)phenol
CID 18048
2-[bis(2-hydroxy-5-propan-2-ylphenyl)methyl]-4-propan-2-ylphenol
CID 178165672
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one (CID 123201778) is 2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one is C=C(C(=O)c1cc(C(C)C)ccc1O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is XKXGUADIBRBIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-10(2)12-4-6-15(19)14(8-12)18(22)11(3)13-5-7-16(20)17(21)9-13/h4-10,19-21H,3H2,1-2H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one?
2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 123201778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).