3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid

C27H25ClO7 — CID 10458520

IUPAC3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid
SMILESCOc1cc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2cccc(C(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C27H25ClO7/c1-33-24-14-20(15-25(34-2)26(24)35-3)23(30)13-19(17-5-4-6-18(11-17)27(31)32)12-22(29)16-7-9-21(28)10-8-16/h4-11,14-15,19H,12-13H2,1-3H3,(H,31,32)
InChIKeyPHFUXQAYAAEQEF-UHFFFAOYSA-N
MW496.94 g/mol
LogP5.69
Rot. Bonds11

About 3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid

3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid (PubChem CID 10458520) has the molecular formula C27H25ClO7 and a molecular weight of 496.94 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid
PubChem CID10458520
Molecular FormulaC27H25ClO7
Molecular Weight496.94 g/mol
Exact Mass496.13
IUPAC Name3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid
SMILESCOc1cc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2cccc(C(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C27H25ClO7/c1-33-24-14-20(15-25(34-2)26(24)35-3)23(30)13-19(17-5-4-6-18(11-17)27(31)32)12-22(29)16-7-9-21(28)10-8-16/h4-11,14-15,19H,12-13H2,1-3H3,(H,31,32)
InChIKeyPHFUXQAYAAEQEF-UHFFFAOYSA-N
XLogP5.69
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.94
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid
CID 19926499
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid
CID 19926495
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
6-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hexanamide;hydrochloride
CID 67699495
(3S)-3-(3-chlorophenyl)-1-phenylpentan-1-one
CID 58517183
[3-(1-hydroxyethyl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 174357857
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10641494

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid (CID 10458520) is 3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid is COc1cc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2cccc(C(=O)O)c2)cc(OC)c1OC.
What is the InChIKey of 3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid?
The InChIKey is PHFUXQAYAAEQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClO7/c1-33-24-14-20(15-25(34-2)26(24)35-3)23(30)13-19(17-5-4-6-18(11-17)27(31)32)12-22(29)16-7-9-21(28)10-8-16/h4-11,14-15,19H,12-13H2,1-3H3,(H,31,32).
What are the key properties of 3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid?
3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid has a molecular weight of 496.94 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid is sourced from PubChem (CID 10458520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).