2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid

C16H21NO5 — CID 120552523

IUPAC2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid
SMILESCC1CC(CNC(=O)c2cccc(OCC(=O)O)c2)CCO1
InChIInChI=1S/C16H21NO5/c1-11-7-12(5-6-21-11)9-17-16(20)13-3-2-4-14(8-13)22-10-15(18)19/h2-4,8,11-12H,5-7,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyLMFLXVFODJZYGE-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.69
Rot. Bonds6

About 2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid

2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid (PubChem CID 120552523) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid
PubChem CID120552523
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid
SMILESCC1CC(CNC(=O)c2cccc(OCC(=O)O)c2)CCO1
InChIInChI=1S/C16H21NO5/c1-11-7-12(5-6-21-11)9-17-16(20)13-3-2-4-14(8-13)22-10-15(18)19/h2-4,8,11-12H,5-7,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyLMFLXVFODJZYGE-UHFFFAOYSA-N
XLogP1.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)sulfamoyl]-N-[[(2S,4S)-2-methyloxan-4-yl]methyl]benzamide
CID 97255482
3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
CID 72918967
2-[3-(2-methoxyethylcarbamoyl)phenoxy]acetic acid
CID 28762787
2-[3-[(1-cyclopropylcyclobutyl)methylcarbamoyl]phenoxy]acetic acid
CID 120699051
3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120552520
2-[3-(oxolan-3-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 62822807
2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid
CID 119186761
N-[(3-hydroxycyclobutyl)methyl]-3-(2-methylpropoxy)benzamide
CID 66007075
2-[3-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenoxy]acetic acid
CID 120550972
N-(oxan-4-ylmethyl)-3-phenylbenzamide
CID 110736393
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434
2-[3-[methyl(oxolan-3-yl)carbamoyl]phenoxy]acetic acid
CID 120691080

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid (CID 120552523) is 2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid is CC1CC(CNC(=O)c2cccc(OCC(=O)O)c2)CCO1.
What is the InChIKey of 2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid?
The InChIKey is LMFLXVFODJZYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11-7-12(5-6-21-11)9-17-16(20)13-3-2-4-14(8-13)22-10-15(18)19/h2-4,8,11-12H,5-7,9-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid?
2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 120552523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).