(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

C20H22O4 — CID 18179008

IUPAC(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC(C)C)c(C)c1O
InChIInChI=1S/C20H22O4/c1-12(2)24-20-14(4)19(23)13(3)11-16(20)7-10-18(22)15-5-8-17(21)9-6-15/h5-12,21,23H,1-4H3/b10-7+
InChIKeyQDOIPWHGHQPQHF-JXMROGBWSA-N
MW326.39 g/mol
LogP4.40
Rot. Bonds5

About (E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 18179008) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID18179008
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC(C)C)c(C)c1O
InChIInChI=1S/C20H22O4/c1-12(2)24-20-14(4)19(23)13(3)11-16(20)7-10-18(22)15-5-8-17(21)9-6-15/h5-12,21,23H,1-4H3/b10-7+
InChIKeyQDOIPWHGHQPQHF-JXMROGBWSA-N
XLogP4.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 87603366
3-(2-ethoxy-4-hydroxy-3,5-dimethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54491160
1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54402559
3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54352790
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245480
(E)-3-[5-tert-butyl-2,4-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178322
(E)-1-(4-hydroxyphenyl)-3-[2-hydroxy-6-propan-2-yloxy-3,5-bis(prop-2-enyl)phenyl]prop-2-en-1-one
CID 18178716
(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18178705
1-(4-hydroxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54522447
1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54156856
4-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 152742745
4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 150170296

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 18179008) is (E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is Cc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC(C)C)c(C)c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is QDOIPWHGHQPQHF-JXMROGBWSA-N. The full InChI is InChI=1S/C20H22O4/c1-12(2)24-20-14(4)19(23)13(3)11-16(20)7-10-18(22)15-5-8-17(21)9-6-15/h5-12,21,23H,1-4H3/b10-7+.
What are the key properties of (E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 326.39 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 18179008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).