6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid

C21H21ClO5 — CID 141467904

IUPAC6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
SMILESC=C(C)CCc1c(OC)cc(CC(=O)c2ccc(Cl)cc2)c(C(=O)O)c1O
InChIInChI=1S/C21H21ClO5/c1-12(2)4-9-16-18(27-3)11-14(19(20(16)24)21(25)26)10-17(23)13-5-7-15(22)8-6-13/h5-8,11,24H,1,4,9-10H2,2-3H3,(H,25,26)
InChIKeyLZWDVIMZOXMURS-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.69
Rot. Bonds8

About 6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid

6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid (PubChem CID 141467904) has the molecular formula C21H21ClO5 and a molecular weight of 388.85 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
PubChem CID141467904
Molecular FormulaC21H21ClO5
Molecular Weight388.85 g/mol
Exact Mass388.11
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
SMILESC=C(C)CCc1c(OC)cc(CC(=O)c2ccc(Cl)cc2)c(C(=O)O)c1O
InChIInChI=1S/C21H21ClO5/c1-12(2)4-9-16-18(27-3)11-14(19(20(16)24)21(25)26)10-17(23)13-5-7-15(22)8-6-13/h5-8,11,24H,1,4,9-10H2,2-3H3,(H,25,26)
InChIKeyLZWDVIMZOXMURS-UHFFFAOYSA-N
XLogP4.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 175305549
CID 175305549
6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
CID 154074952
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid
CID 154074865
6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
CID 171342319
ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid
CID 142469217
1-[4-(2-aminoethyl)phenyl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116577590
4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
CID 154076809
2-(2-chloro-5-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 102617587
CID 174838255
CID 174838255
2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid
CID 154076826
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid (CID 141467904) is 6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid is C=C(C)CCc1c(OC)cc(CC(=O)c2ccc(Cl)cc2)c(C(=O)O)c1O.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid?
The InChIKey is LZWDVIMZOXMURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO5/c1-12(2)4-9-16-18(27-3)11-14(19(20(16)24)21(25)26)10-17(23)13-5-7-15(22)8-6-13/h5-8,11,24H,1,4,9-10H2,2-3H3,(H,25,26).
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid?
6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid has a molecular weight of 388.85 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid is sourced from PubChem (CID 141467904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).