3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid

C20H21NO6 — CID 118626445

IUPAC3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC)cc(C(=O)O)c1
InChIInChI=1S/C20H21NO6/c1-4-27-18-6-5-14(12(2)22)10-17(18)21-19(23)15-7-13(11-26-3)8-16(9-15)20(24)25/h5-10H,4,11H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyGTJKBLFFCRMRAD-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.38
Rot. Bonds8

About 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid

3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid (PubChem CID 118626445) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid
PubChem CID118626445
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC)cc(C(=O)O)c1
InChIInChI=1S/C20H21NO6/c1-4-27-18-6-5-14(12(2)22)10-17(18)21-19(23)15-7-13(11-26-3)8-16(9-15)20(24)25/h5-10H,4,11H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyGTJKBLFFCRMRAD-UHFFFAOYSA-N
XLogP3.38
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ono-3805
CID 11504627
3-[(5-Acetyl-2-Ethoxyphenyl)carbamoyl]benzoic Acid
CID 91808023
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CID 584683
2-[(4-Ethoxybenzoyl)amino]benzoic acid
CID 590977
3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
Bagremycin B
CID 10447329
5-[4-Carboxy-2-[[1,3-dioxo-3-[4-[(1-oxooctadecyl)amino]phenyl]propyl]amino]phenoxy]isophthalic acid
CID 3411547
N-(3-Acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide
CID 60836
4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino)benzamide
CID 127047413
Methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
CID 118626453
Dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate
CID 131953424
N-[2-(difluoromethoxy)phenyl]-4-ethoxybenzamide
CID 1257518

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid?
The IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid (CID 118626445) is 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid.
What is the SMILES notation for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid?
The canonical SMILES for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid is CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC)cc(C(=O)O)c1.
What is the InChIKey of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid?
The InChIKey is GTJKBLFFCRMRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-4-27-18-6-5-14(12(2)22)10-17(18)21-19(23)15-7-13(11-26-3)8-16(9-15)20(24)25/h5-10H,4,11H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid?
3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid is sourced from PubChem (CID 118626445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).