4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid

C17H15ClO5 — CID 142582925

IUPAC4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid
SMILESCCOCOc1cc(Cl)ccc1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15ClO5/c1-2-22-10-23-15-9-13(18)7-8-14(15)16(19)11-3-5-12(6-4-11)17(20)21/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyGTYWOQBGRAAONX-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.64
Rot. Bonds7

About 4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid

4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid (PubChem CID 142582925) has the molecular formula C17H15ClO5 and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid.

Molecular Properties

Compound Name4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid
PubChem CID142582925
Molecular FormulaC17H15ClO5
Molecular Weight334.76 g/mol
Exact Mass334.06
IUPAC Name4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid
SMILESCCOCOc1cc(Cl)ccc1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15ClO5/c1-2-22-10-23-15-9-13(18)7-8-14(15)16(19)11-3-5-12(6-4-11)17(20)21/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyGTYWOQBGRAAONX-UHFFFAOYSA-N
XLogP3.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(ethoxymethoxy)benzenecarboximidamide
CID 114323630
4-benzoyl-3-butoxybenzoic acid
CID 21440121
(4-chloro-2-fluorophenyl)-(4-propoxyphenyl)methanone
CID 63081224
(2-amino-4-chlorophenyl)-(4-propoxyphenyl)methanone
CID 64915974
4-chloro-2-ethoxybenzamide
CID 126998915
(4-chloro-2-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970683
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
ethoxymethyl 2-amino-4-chlorobenzoate
CID 65369666
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414
4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
CID 79679785
4-chloro-2-(4-ethoxyphenyl)benzoic acid
CID 107989630

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid?
The IUPAC name of 4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid (CID 142582925) is 4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid.
What is the SMILES notation for 4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid?
The canonical SMILES for 4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid is CCOCOc1cc(Cl)ccc1C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid?
The InChIKey is GTYWOQBGRAAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO5/c1-2-22-10-23-15-9-13(18)7-8-14(15)16(19)11-3-5-12(6-4-11)17(20)21/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of 4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid?
4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid has a molecular weight of 334.76 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid is sourced from PubChem (CID 142582925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).