1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol

C18H32ClNO5 — CID 143657884

IUPAC1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol
SMILESCCCO.CN1CCC(OCC(=O)O)C1.CO.Cc1ccc(Cl)cc1
InChIInChI=1S/C7H7Cl.C7H13NO3.C3H8O.CH4O/c1-6-2-4-7(8)5-3-6;1-8-3-2-6(4-8)11-5-7(9)10;1-2-3-4;1-2/h2-5H,1H3;6H,2-5H2,1H3,(H,9,10);4H,2-3H2,1H3;2H,1H3
InChIKeyMZRLVFZSOHEUGW-UHFFFAOYSA-N
MW377.91 g/mol
LogP2.44
Rot. Bonds4

About 1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol

1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol (PubChem CID 143657884) has the molecular formula C18H32ClNO5 and a molecular weight of 377.91 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol
PubChem CID143657884
Molecular FormulaC18H32ClNO5
Molecular Weight377.91 g/mol
Exact Mass377.20
IUPAC Name1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol
SMILESCCCO.CN1CCC(OCC(=O)O)C1.CO.Cc1ccc(Cl)cc1
InChIInChI=1S/C7H7Cl.C7H13NO3.C3H8O.CH4O/c1-6-2-4-7(8)5-3-6;1-8-3-2-6(4-8)11-5-7(9)10;1-2-3-4;1-2/h2-5H,1H3;6H,2-5H2,1H3,(H,9,10);4H,2-3H2,1H3;2H,1H3
InChIKeyMZRLVFZSOHEUGW-UHFFFAOYSA-N
XLogP2.44
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol?
The IUPAC name of 1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol (CID 143657884) is 1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol.
What is the SMILES notation for 1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol?
The canonical SMILES for 1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol is CCCO.CN1CCC(OCC(=O)O)C1.CO.Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol?
The InChIKey is MZRLVFZSOHEUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.C7H13NO3.C3H8O.CH4O/c1-6-2-4-7(8)5-3-6;1-8-3-2-6(4-8)11-5-7(9)10;1-2-3-4;1-2/h2-5H,1H3;6H,2-5H2,1H3,(H,9,10);4H,2-3H2,1H3;2H,1H3.
What are the key properties of 1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol?
1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol has a molecular weight of 377.91 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;methanol;2-(1-methylpyrrolidin-3-yl)oxyacetic acid;propan-1-ol is sourced from PubChem (CID 143657884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).