methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate

C15H21ClO4 — CID 67113702

IUPACmethyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate
SMILESCCC(Oc1ccc(C(=O)OC)cc1Cl)OC(C)(C)C
InChIInChI=1S/C15H21ClO4/c1-6-13(20-15(2,3)4)19-12-8-7-10(9-11(12)16)14(17)18-5/h7-9,13H,6H2,1-5H3
InChIKeyQEHHJDYBDBDHPE-UHFFFAOYSA-N
MW300.78 g/mol
LogP4.06
Rot. Bonds5

About methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate

methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate (PubChem CID 67113702) has the molecular formula C15H21ClO4 and a molecular weight of 300.78 g/mol. Its IUPAC name is methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate
PubChem CID67113702
Molecular FormulaC15H21ClO4
Molecular Weight300.78 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate
SMILESCCC(Oc1ccc(C(=O)OC)cc1Cl)OC(C)(C)C
InChIInChI=1S/C15H21ClO4/c1-6-13(20-15(2,3)4)19-12-8-7-10(9-11(12)16)14(17)18-5/h7-9,13H,6H2,1-5H3
InChIKeyQEHHJDYBDBDHPE-UHFFFAOYSA-N
XLogP4.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.78
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
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methyl 4-benzoyloxy-3-chlorobenzoate
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4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
CID 62900576
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 4-chloro-3-(pentan-3-ylamino)benzoate
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3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate?
The IUPAC name of methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate (CID 67113702) is methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate?
The canonical SMILES for methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate is CCC(Oc1ccc(C(=O)OC)cc1Cl)OC(C)(C)C.
What is the InChIKey of methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate?
The InChIKey is QEHHJDYBDBDHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4/c1-6-13(20-15(2,3)4)19-12-8-7-10(9-11(12)16)14(17)18-5/h7-9,13H,6H2,1-5H3.
What are the key properties of methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate?
methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate has a molecular weight of 300.78 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate is sourced from PubChem (CID 67113702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).