chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one

C23H29Cl2NO3 — CID 144688123

IUPACchlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one
SMILESClc1ccccc1.Clc1ccccc1.O=C1C(CCCO)OCCN1CC1CC1
InChIInChI=1S/C11H19NO3.2C6H5Cl/c13-6-1-2-10-11(14)12(5-7-15-10)8-9-3-4-9;2*7-6-4-2-1-3-5-6/h9-10,13H,1-8H2;2*1-5H
InChIKeyPOSINTVUJVMMIC-UHFFFAOYSA-N
MW438.40 g/mol
LogP5.08
Rot. Bonds5

About chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one

chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one (PubChem CID 144688123) has the molecular formula C23H29Cl2NO3 and a molecular weight of 438.40 g/mol. Its IUPAC name is chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one.

Molecular Properties

Compound Namechlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one
PubChem CID144688123
Molecular FormulaC23H29Cl2NO3
Molecular Weight438.40 g/mol
Exact Mass437.15
IUPAC Namechlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one
SMILESClc1ccccc1.Clc1ccccc1.O=C1C(CCCO)OCCN1CC1CC1
InChIInChI=1S/C11H19NO3.2C6H5Cl/c13-6-1-2-10-11(14)12(5-7-15-10)8-9-3-4-9;2*7-6-4-2-1-3-5-6/h9-10,13H,1-8H2;2*1-5H
InChIKeyPOSINTVUJVMMIC-UHFFFAOYSA-N
XLogP5.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one?
The IUPAC name of chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one (CID 144688123) is chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one.
What is the SMILES notation for chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one?
The canonical SMILES for chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one is Clc1ccccc1.Clc1ccccc1.O=C1C(CCCO)OCCN1CC1CC1.
What is the InChIKey of chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one?
The InChIKey is POSINTVUJVMMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.2C6H5Cl/c13-6-1-2-10-11(14)12(5-7-15-10)8-9-3-4-9;2*7-6-4-2-1-3-5-6/h9-10,13H,1-8H2;2*1-5H.
What are the key properties of chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one?
chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one has a molecular weight of 438.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;4-(cyclopropylmethyl)-2-(3-hydroxypropyl)morpholin-3-one is sourced from PubChem (CID 144688123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).