3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid

C21H25ClO5 — CID 20990035

IUPAC3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1OCCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C21H25ClO5/c1-5-25-19-12-15(21(23)24)11-17(22)20(19)27-9-8-26-18-10-14(4)6-7-16(18)13(2)3/h6-7,10-13H,5,8-9H2,1-4H3,(H,23,24)
InChIKeyMMPPNKPAGHIVMU-UHFFFAOYSA-N
MW392.88 g/mol
LogP5.33
Rot. Bonds9

About 3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid

3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid (PubChem CID 20990035) has the molecular formula C21H25ClO5 and a molecular weight of 392.88 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid
PubChem CID20990035
Molecular FormulaC21H25ClO5
Molecular Weight392.88 g/mol
Exact Mass392.14
IUPAC Name3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1OCCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C21H25ClO5/c1-5-25-19-12-15(21(23)24)11-17(22)20(19)27-9-8-26-18-10-14(4)6-7-16(18)13(2)3/h6-7,10-13H,5,8-9H2,1-4H3,(H,23,24)
InChIKeyMMPPNKPAGHIVMU-UHFFFAOYSA-N
XLogP5.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.88
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 6057768
3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 22686730
5-[[3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127541
3-chloro-N'-(2,4-dimethylbenzoyl)-5-ethoxy-4-propoxybenzohydrazide
CID 9276291
(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate
CID 142647275
3-chloro-N-[2,6-di(propan-2-yl)phenyl]-5-ethoxy-4-propoxybenzamide
CID 18224809
3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid
CID 2934936
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
3-chloro-5-ethoxy-N,N-di(propan-2-yl)-4-propoxybenzamide
CID 56530425
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid
CID 8707119
2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid
CID 70198892

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid (CID 20990035) is 3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid is CCOc1cc(C(=O)O)cc(Cl)c1OCCOc1cc(C)ccc1C(C)C.
What is the InChIKey of 3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid?
The InChIKey is MMPPNKPAGHIVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO5/c1-5-25-19-12-15(21(23)24)11-17(22)20(19)27-9-8-26-18-10-14(4)6-7-16(18)13(2)3/h6-7,10-13H,5,8-9H2,1-4H3,(H,23,24).
What are the key properties of 3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid?
3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid has a molecular weight of 392.88 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 20990035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).