2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C40H45NO11 — CID 70454559

IUPAC2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H23NO.C16H14O3.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;2-11H,1H3,(H,18,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNPOCSZAZWPAALG-UHFFFAOYSA-N
MW715.80 g/mol
LogP5.52
Rot. Bonds15

About 2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 70454559) has the molecular formula C40H45NO11 and a molecular weight of 715.80 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID70454559
Molecular FormulaC40H45NO11
Molecular Weight715.80 g/mol
Exact Mass715.30
IUPAC Name2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H23NO.C16H14O3.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;2-11H,1H3,(H,18,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNPOCSZAZWPAALG-UHFFFAOYSA-N
XLogP5.52
TPSA198.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.80
LogP ≤ 55.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
CID 4601
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
CID 146624799
2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]-N,N-dimethylethanamine
CID 67474795
2-[(2,6-dimethylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 56690077
2-(3-benzoylphenyl)-N,N-dimethylpropanamide
CID 3042316
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
2-[(2,6-dimethylphenyl)-phenylmethoxy]-N,N-dimethylethanamine;hydrochloride
CID 117071490
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 70454559) is 2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NPOCSZAZWPAALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO.C16H14O3.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;2-11H,1H3,(H,18,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 715.80 g/mol, XLogP of 5.52, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)propanoic acid;N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70454559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).