4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid

C21H22O5 — CID 87603366

IUPAC4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
SMILESCc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC(C)C)c(C)c1C(=O)O
InChIInChI=1S/C21H22O5/c1-12(2)26-20-14(4)19(21(24)25)13(3)11-16(20)7-10-18(23)15-5-8-17(22)9-6-15/h5-12,22H,1-4H3,(H,24,25)/b10-7+
InChIKeyRAKCVVRKGQMJAF-JXMROGBWSA-N
MW354.40 g/mol
LogP4.39
Rot. Bonds6

About 4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid

4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid (PubChem CID 87603366) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
PubChem CID87603366
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
SMILESCc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC(C)C)c(C)c1C(=O)O
InChIInChI=1S/C21H22O5/c1-12(2)26-20-14(4)19(21(24)25)13(3)11-16(20)7-10-18(23)15-5-8-17(22)9-6-15/h5-12,22H,1-4H3,(H,24,25)/b10-7+
InChIKeyRAKCVVRKGQMJAF-JXMROGBWSA-N
XLogP4.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.39
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

(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179008
4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 150170296
4-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 152742745
2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid
CID 87603411
2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid
CID 87603930
4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 151632085
propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate
CID 87118258
3-(2-ethoxy-4-hydroxy-3,5-dimethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54491160
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245480
3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54352790
1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54402559
(E)-3-[5-tert-butyl-2,4-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178322

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid (CID 87603366) is 4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid is Cc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC(C)C)c(C)c1C(=O)O.
What is the InChIKey of 4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
The InChIKey is RAKCVVRKGQMJAF-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22O5/c1-12(2)26-20-14(4)19(21(24)25)13(3)11-16(20)7-10-18(23)15-5-8-17(22)9-6-15/h5-12,22H,1-4H3,(H,24,25)/b10-7+.
What are the key properties of 4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid has a molecular weight of 354.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 87603366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).