4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid

C18H27NO7 — CID 68831637

IUPAC4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
SMILESCOCCOc1ccc(C(=O)O)c(OCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27NO7/c1-18(2,3)26-17(22)19-8-5-9-25-15-12-13(24-11-10-23-4)6-7-14(15)16(20)21/h6-7,12H,5,8-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyQXUZGELNXWLNCH-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.70
Rot. Bonds10

About 4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid

4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid (PubChem CID 68831637) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
PubChem CID68831637
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
SMILESCOCCOc1ccc(C(=O)O)c(OCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27NO7/c1-18(2,3)26-17(22)19-8-5-9-25-15-12-13(24-11-10-23-4)6-7-14(15)16(20)21/h6-7,12H,5,8-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyQXUZGELNXWLNCH-UHFFFAOYSA-N
XLogP2.70
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid with MolForge

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Related Compounds

2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid
CID 131994884
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
CID 165399886
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
The IUPAC name of 4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid (CID 68831637) is 4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid.
What is the SMILES notation for 4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
The canonical SMILES for 4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid is COCCOc1ccc(C(=O)O)c(OCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of 4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
The InChIKey is QXUZGELNXWLNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7/c1-18(2,3)26-17(22)19-8-5-9-25-15-12-13(24-11-10-23-4)6-7-14(15)16(20)21/h6-7,12H,5,8-11H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid has a molecular weight of 369.41 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid is sourced from PubChem (CID 68831637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).