2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid

C19H19NO5 — CID 125120548

IUPAC2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)NC[C@@H]1COCCO1
InChIInChI=1S/C19H19NO5/c21-18(20-11-13-12-24-9-10-25-13)16-7-3-1-5-14(16)15-6-2-4-8-17(15)19(22)23/h1-8,13H,9-12H2,(H,20,21)(H,22,23)/t13-/m1/s1
InChIKeyNXTXBBUIWHBBEY-CYBMUJFWSA-N
MW341.36 g/mol
LogP2.20
Rot. Bonds5

About 2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid

2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid (PubChem CID 125120548) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
PubChem CID125120548
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)NC[C@@H]1COCCO1
InChIInChI=1S/C19H19NO5/c21-18(20-11-13-12-24-9-10-25-13)16-7-3-1-5-14(16)15-6-2-4-8-17(15)19(22)23/h1-8,13H,9-12H2,(H,20,21)(H,22,23)/t13-/m1/s1
InChIKeyNXTXBBUIWHBBEY-CYBMUJFWSA-N
XLogP2.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
N-(1,4-dioxan-2-ylmethyl)-2-morpholin-4-ylbenzamide
CID 77086310
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-(4-fluorobenzoyl)benzamide
CID 97013900
N-(1,4-dioxan-2-ylmethyl)-2-(4-fluorobenzoyl)benzamide
CID 71938613
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(thiophene-2-carbonyl)benzamide
CID 97013902
N-[[(2S)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 686682
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
4-chloro-N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908530
N-(1,3-dioxolan-4-ylmethyl)benzamide
CID 69336579
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 94630233

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid (CID 125120548) is 2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1C(=O)NC[C@@H]1COCCO1.
What is the InChIKey of 2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid?
The InChIKey is NXTXBBUIWHBBEY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19NO5/c21-18(20-11-13-12-24-9-10-25-13)16-7-3-1-5-14(16)15-6-2-4-8-17(15)19(22)23/h1-8,13H,9-12H2,(H,20,21)(H,22,23)/t13-/m1/s1.
What are the key properties of 2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid?
2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid has a molecular weight of 341.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 125120548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).