2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid

C19H19NO6 — CID 68842473

IUPAC2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H19NO6/c1-2-26-19(25)16(11-12-7-9-13(21)10-8-12)20-17(22)14-5-3-4-6-15(14)18(23)24/h3-10,16,21H,2,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyLRXWHKYXWYWTKN-UHFFFAOYSA-N
MW357.36 g/mol
LogP1.99
Rot. Bonds7

About 2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid

2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid (PubChem CID 68842473) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
PubChem CID68842473
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H19NO6/c1-2-26-19(25)16(11-12-7-9-13(21)10-8-12)20-17(22)14-5-3-4-6-15(14)18(23)24/h3-10,16,21H,2,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyLRXWHKYXWYWTKN-UHFFFAOYSA-N
XLogP1.99
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
CID 70569560
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 66843057
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
ethyl 3-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]propanoate
CID 142971104
2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 87926953
ethyl (2S)-3-(4-chlorophenyl)-2-(naphthalene-1-carbonylamino)propanoate
CID 22093441

Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid (CID 68842473) is 2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid is CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid?
The InChIKey is LRXWHKYXWYWTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-2-26-19(25)16(11-12-7-9-13(21)10-8-12)20-17(22)14-5-3-4-6-15(14)18(23)24/h3-10,16,21H,2,11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid?
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid has a molecular weight of 357.36 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 68842473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).