[4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane

C24H34ClNO5 — CID 144982156

IUPAC[4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane
SMILESCC.CCC.CN(CCO)CCOC(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO5.C3H8.C2H6/c1-21(10-12-22)11-13-25-19(24)26-17-8-4-15(5-9-17)18(23)14-2-6-16(20)7-3-14;1-3-2;1-2/h2-9,22H,10-13H2,1H3;3H2,1-2H3;1-2H3
InChIKeyYBBRFIDTQIKMEP-UHFFFAOYSA-N
MW451.99 g/mol
LogP5.45
Rot. Bonds8

About [4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane

[4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane (PubChem CID 144982156) has the molecular formula C24H34ClNO5 and a molecular weight of 451.99 g/mol. Its IUPAC name is [4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane.

Molecular Properties

Compound Name[4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane
PubChem CID144982156
Molecular FormulaC24H34ClNO5
Molecular Weight451.99 g/mol
Exact Mass451.21
IUPAC Name[4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane
SMILESCC.CCC.CN(CCO)CCOC(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO5.C3H8.C2H6/c1-21(10-12-22)11-13-25-19(24)26-17-8-4-15(5-9-17)18(23)14-2-6-16(20)7-3-14;1-3-2;1-2/h2-9,22H,10-13H2,1H3;3H2,1-2H3;1-2H3
InChIKeyYBBRFIDTQIKMEP-UHFFFAOYSA-N
XLogP5.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 2-hydroxyethyl carbonate
CID 54130253
2-[4-(4-chlorobenzoyl)phenoxy]-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 78883338
(4-chlorophenyl)-[4-(3-hydroxypropoxy)phenyl]methanone
CID 70878263
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
3-[2-(4-chlorophenoxy)ethyl-methylamino]propanamide
CID 39750578
(4-chlorophenyl)-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methanone
CID 110168264
[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methanone
CID 138706407
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane
CID 144735667
4-(2-propoxyethoxycarbonyloxy)benzoic acid
CID 170391078
(4-acetylphenyl) 2-propoxyethyl carbonate
CID 156748623
4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride
CID 21150232

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane?
The IUPAC name of [4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane (CID 144982156) is [4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane.
What is the SMILES notation for [4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane?
The canonical SMILES for [4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane is CC.CCC.CN(CCO)CCOC(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane?
The InChIKey is YBBRFIDTQIKMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5.C3H8.C2H6/c1-21(10-12-22)11-13-25-19(24)26-17-8-4-15(5-9-17)18(23)14-2-6-16(20)7-3-14;1-3-2;1-2/h2-9,22H,10-13H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of [4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane?
[4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane has a molecular weight of 451.99 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorobenzoyl)phenyl] 2-[2-hydroxyethyl(methyl)amino]ethyl carbonate;ethane;propane is sourced from PubChem (CID 144982156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).