3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid

C19H21NO5 — CID 166289712

IUPAC3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1C(=O)NCC(O)c1cc(C)cc(C)c1
InChIInChI=1S/C19H21NO5/c1-11-7-12(2)9-13(8-11)16(21)10-20-18(22)14-5-4-6-15(19(23)24)17(14)25-3/h4-9,16,21H,10H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyWVCHDNFCIYGDTE-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.47
Rot. Bonds6

About 3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid

3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid (PubChem CID 166289712) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid
PubChem CID166289712
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1C(=O)NCC(O)c1cc(C)cc(C)c1
InChIInChI=1S/C19H21NO5/c1-11-7-12(2)9-13(8-11)16(21)10-20-18(22)14-5-4-6-15(19(23)24)17(14)25-3/h4-9,16,21H,10H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyWVCHDNFCIYGDTE-UHFFFAOYSA-N
XLogP2.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-hydroxy-3-methoxy-5-methylbenzamide
CID 56782034
3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid
CID 70676769
3-amino-N-[(2S)-2-hydroxypropyl]-2-methoxybenzamide
CID 107211143
N-(2-hydroxy-2-phenylethyl)-2,5-dimethylbenzamide
CID 43391272
3-(3-acetamido-1,2-dihydroxypropyl)-2-methoxybenzoic acid
CID 170830664
N-(2-hydroxy-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 43416361
3-chloro-N-(2-hydroxy-2-phenylethyl)-2-methylbenzamide
CID 107097712
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
N-(2,2-dimethoxyethyl)-2,3-dimethoxybenzamide
CID 55025842
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 111115593
1-[1-(3,5-dimethylphenyl)ethyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111115244
N-[2-(4-aminophenyl)-2-hydroxyethyl]-2,3-dimethylbenzamide
CID 43461464

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid?
The IUPAC name of 3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid (CID 166289712) is 3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid is COc1c(C(=O)O)cccc1C(=O)NCC(O)c1cc(C)cc(C)c1.
What is the InChIKey of 3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid?
The InChIKey is WVCHDNFCIYGDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-11-7-12(2)9-13(8-11)16(21)10-20-18(22)14-5-4-6-15(19(23)24)17(14)25-3/h4-9,16,21H,10H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid?
3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid has a molecular weight of 343.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dimethylphenyl)-2-hydroxyethyl]carbamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 166289712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).