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

C21H21ClO5 — CID 150170296

IUPAC4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
SMILESCc1cc(C=CC(=O)c2ccc(Cl)cc2O)c(OC(C)C)c(C)c1C(=O)O
InChIInChI=1S/C21H21ClO5/c1-11(2)27-20-13(4)19(21(25)26)12(3)9-14(20)5-8-17(23)16-7-6-15(22)10-18(16)24/h5-11,24H,1-4H3,(H,25,26)
InChIKeyFJHGEZHEKOTGPQ-UHFFFAOYSA-N
MW388.85 g/mol
LogP5.04
Rot. Bonds6

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

4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid (PubChem CID 150170296) has the molecular formula C21H21ClO5 and a molecular weight of 388.85 g/mol. Its IUPAC name is 4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
PubChem CID150170296
Molecular FormulaC21H21ClO5
Molecular Weight388.85 g/mol
Exact Mass388.11
IUPAC Name4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
SMILESCc1cc(C=CC(=O)c2ccc(Cl)cc2O)c(OC(C)C)c(C)c1C(=O)O
InChIInChI=1S/C21H21ClO5/c1-11(2)27-20-13(4)19(21(25)26)12(3)9-14(20)5-8-17(23)16-7-6-15(22)10-18(16)24/h5-11,24H,1-4H3,(H,25,26)
InChIKeyFJHGEZHEKOTGPQ-UHFFFAOYSA-N
XLogP5.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid with MolForge

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Related Compounds

propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate
CID 87118258
5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid
CID 87118326
4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 87603366
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-methoxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 152742745
4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid
CID 87118213
(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179008
4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 151632085
(E)-3-(4-chloro-2-hydroxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 175887439
propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate
CID 87118294
3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid
CID 142671532

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid (CID 150170296) is 4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid is Cc1cc(C=CC(=O)c2ccc(Cl)cc2O)c(OC(C)C)c(C)c1C(=O)O.
What is the InChIKey of 4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
The InChIKey is FJHGEZHEKOTGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO5/c1-11(2)27-20-13(4)19(21(25)26)12(3)9-14(20)5-8-17(23)16-7-6-15(22)10-18(16)24/h5-11,24H,1-4H3,(H,25,26).
What are the key properties of 4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid has a molecular weight of 388.85 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 150170296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).