4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid

C22H22O4 — CID 58521492

IUPAC4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
SMILESCOCCCc1ccc(C(=O)O)c(OCc2cccc3ccccc23)c1
InChIInChI=1S/C22H22O4/c1-25-13-5-6-16-11-12-20(22(23)24)21(14-16)26-15-18-9-4-8-17-7-2-3-10-19(17)18/h2-4,7-12,14H,5-6,13,15H2,1H3,(H,23,24)
InChIKeyJKQHVXQWWCNUJZ-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.70
Rot. Bonds8

About 4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid

4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid (PubChem CID 58521492) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
PubChem CID58521492
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
SMILESCOCCCc1ccc(C(=O)O)c(OCc2cccc3ccccc23)c1
InChIInChI=1S/C22H22O4/c1-25-13-5-6-16-11-12-20(22(23)24)21(14-16)26-15-18-9-4-8-17-7-2-3-10-19(17)18/h2-4,7-12,14H,5-6,13,15H2,1H3,(H,23,24)
InChIKeyJKQHVXQWWCNUJZ-UHFFFAOYSA-N
XLogP4.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(naphthalen-1-ylmethoxy)-2-phenylmethoxybenzoic acid
CID 10596178
4-(cyclobutylmethyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521525
4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521522
4-(cycloheptylmethyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521526
4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521501
2-(naphthalen-1-ylmethoxy)-4-(trifluoromethoxy)benzoic acid
CID 46202947
4-(3,4-dichlorophenyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521508
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648
4-[2-(benzylamino)-2-oxoethyl]-2-ethoxybenzoic acid
CID 19760364
2-(naphthalen-1-yloxymethyl)benzoic acid
CID 43473128
2-(methoxymethoxy)-4-pentadecylbenzoic acid
CID 3756211
3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid
CID 139783987

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid?
The IUPAC name of 4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid (CID 58521492) is 4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid.
What is the SMILES notation for 4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid?
The canonical SMILES for 4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid is COCCCc1ccc(C(=O)O)c(OCc2cccc3ccccc23)c1.
What is the InChIKey of 4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid?
The InChIKey is JKQHVXQWWCNUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-25-13-5-6-16-11-12-20(22(23)24)21(14-16)26-15-18-9-4-8-17-7-2-3-10-19(17)18/h2-4,7-12,14H,5-6,13,15H2,1H3,(H,23,24).
What are the key properties of 4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid?
4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid has a molecular weight of 350.41 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid is sourced from PubChem (CID 58521492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).