2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid

C33H33NO9 — CID 158303824

IUPAC2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid
SMILESCc1c(CO)cccc1OCC(=O)O.Cc1c(COC(=O)N(c2ccccc2)c2ccccc2)cccc1OCC(=O)O
InChIInChI=1S/C23H21NO5.C10H12O4/c1-17-18(9-8-14-21(17)28-16-22(25)26)15-29-23(27)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-7-8(5-11)3-2-4-9(7)14-6-10(12)13/h2-14H,15-16H2,1H3,(H,25,26);2-4,11H,5-6H2,1H3,(H,12,13)
InChIKeyGMVDBILVDWZNHB-UHFFFAOYSA-N
MW587.63 g/mol
LogP5.88
Rot. Bonds11

About 2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid

2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid (PubChem CID 158303824) has the molecular formula C33H33NO9 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid
PubChem CID158303824
Molecular FormulaC33H33NO9
Molecular Weight587.63 g/mol
Exact Mass587.22
IUPAC Name2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid
SMILESCc1c(CO)cccc1OCC(=O)O.Cc1c(COC(=O)N(c2ccccc2)c2ccccc2)cccc1OCC(=O)O
InChIInChI=1S/C23H21NO5.C10H12O4/c1-17-18(9-8-14-21(17)28-16-22(25)26)15-29-23(27)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-7-8(5-11)3-2-4-9(7)14-6-10(12)13/h2-14H,15-16H2,1H3,(H,25,26);2-4,11H,5-6H2,1H3,(H,12,13)
InChIKeyGMVDBILVDWZNHB-UHFFFAOYSA-N
XLogP5.88
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-ethyl-2-methylphenoxy)acetic acid
CID 165357581
(2-methyl-3-phenylmethoxyphenyl)methanol
CID 58087471
ethane;(2-methyl-3-phenylmethoxyphenyl)methanol
CID 143384106
[3-(2-methoxyethoxy)-2-methylphenyl]methanol
CID 67112208
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
2-[2-(hydrazinylmethyl)phenoxy]acetic acid
CID 130403139
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[2-(2-aminopropyl)phenoxy]acetic acid
CID 170890895
2-[2-(hydroxymethyl)phenoxy]-N-phenyl-N-propan-2-ylacetamide
CID 110891996
2-(2-amino-3-methylphenoxy)acetic acid
CID 61261601
2-[5-[3-(2,2-diphenylhydrazinyl)-3-oxopropyl]naphthalen-1-yl]oxyacetic acid
CID 15434956
acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol
CID 71387319

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid (CID 158303824) is 2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid is Cc1c(CO)cccc1OCC(=O)O.Cc1c(COC(=O)N(c2ccccc2)c2ccccc2)cccc1OCC(=O)O.
What is the InChIKey of 2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid?
The InChIKey is GMVDBILVDWZNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5.C10H12O4/c1-17-18(9-8-14-21(17)28-16-22(25)26)15-29-23(27)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-7-8(5-11)3-2-4-9(7)14-6-10(12)13/h2-14H,15-16H2,1H3,(H,25,26);2-4,11H,5-6H2,1H3,(H,12,13).
What are the key properties of 2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid?
2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid has a molecular weight of 587.63 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diphenylcarbamoyloxymethyl)-2-methylphenoxy]acetic acid;2-[3-(hydroxymethyl)-2-methylphenoxy]acetic acid is sourced from PubChem (CID 158303824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).