2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid

C21H22O8 — CID 19004486

IUPAC2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
SMILESCCCc1c(OCCCOc2ccc(C(=O)C(=O)O)cc2)ccc(C(=O)O)c1O
InChIInChI=1S/C21H22O8/c1-2-4-15-17(10-9-16(19(15)23)20(24)25)29-12-3-11-28-14-7-5-13(6-8-14)18(22)21(26)27/h5-10,23H,2-4,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyHKNIIMDWMZICNM-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.16
Rot. Bonds11

About 2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid

2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid (PubChem CID 19004486) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
PubChem CID19004486
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
SMILESCCCc1c(OCCCOc2ccc(C(=O)C(=O)O)cc2)ccc(C(=O)O)c1O
InChIInChI=1S/C21H22O8/c1-2-4-15-17(10-9-16(19(15)23)20(24)25)29-12-3-11-28-14-7-5-13(6-8-14)18(22)21(26)27/h5-10,23H,2-4,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyHKNIIMDWMZICNM-UHFFFAOYSA-N
XLogP3.16
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
CID 57126920
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
CID 19884729
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid
CID 14986432
5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid
CID 94036743
4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide
CID 142867043
1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 70448026
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
CID 11167836

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid?
The IUPAC name of 2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid (CID 19004486) is 2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid is CCCc1c(OCCCOc2ccc(C(=O)C(=O)O)cc2)ccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid?
The InChIKey is HKNIIMDWMZICNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-2-4-15-17(10-9-16(19(15)23)20(24)25)29-12-3-11-28-14-7-5-13(6-8-14)18(22)21(26)27/h5-10,23H,2-4,11-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid?
2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid has a molecular weight of 402.40 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid is sourced from PubChem (CID 19004486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).