chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone

C33H36ClNO4 — CID 158757358

IUPACchloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone
SMILESCCl.CN(C)CC(O)COc1ccc(C(=O)c2ccccc2)cc1.Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO3.C14H12O.CH3Cl/c1-19(2)12-16(20)13-22-17-10-8-15(9-11-17)18(21)14-6-4-3-5-7-14;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-2/h3-11,16,20H,12-13H2,1-2H3;2-10H,1H3;1H3
InChIKeyIOFVGWHZLQTZHB-UHFFFAOYSA-N
MW546.11 g/mol
LogP6.30
Rot. Bonds9

About chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone

chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone (PubChem CID 158757358) has the molecular formula C33H36ClNO4 and a molecular weight of 546.11 g/mol. Its IUPAC name is chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone.

Molecular Properties

Compound Namechloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone
PubChem CID158757358
Molecular FormulaC33H36ClNO4
Molecular Weight546.11 g/mol
Exact Mass545.23
IUPAC Namechloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone
SMILESCCl.CN(C)CC(O)COc1ccc(C(=O)c2ccccc2)cc1.Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO3.C14H12O.CH3Cl/c1-19(2)12-16(20)13-22-17-10-8-15(9-11-17)18(21)14-6-4-3-5-7-14;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-2/h3-11,16,20H,12-13H2,1-2H3;2-10H,1H3;1H3
InChIKeyIOFVGWHZLQTZHB-UHFFFAOYSA-N
XLogP6.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
CID 66916242
[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 88591534
bis[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]methanone
CID 53311159
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
1-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 18278682
[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846798
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667
(2R)-2-[[2-hydroxy-3-(4-methylphenoxy)propyl]-methylamino]propanamide
CID 110027696
[4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 1091493

Frequently Asked Questions

What is the IUPAC name of chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone?
The IUPAC name of chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone (CID 158757358) is chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone.
What is the SMILES notation for chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone?
The canonical SMILES for chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone is CCl.CN(C)CC(O)COc1ccc(C(=O)c2ccccc2)cc1.Cc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone?
The InChIKey is IOFVGWHZLQTZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.C14H12O.CH3Cl/c1-19(2)12-16(20)13-22-17-10-8-15(9-11-17)18(21)14-6-4-3-5-7-14;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-2/h3-11,16,20H,12-13H2,1-2H3;2-10H,1H3;1H3.
What are the key properties of chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone?
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone has a molecular weight of 546.11 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone is sourced from PubChem (CID 158757358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).