methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate

C19H21NO4 — CID 17175369

IUPACmethyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
SMILESCCC(C)Oc1cccc(NC(=O)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C19H21NO4/c1-4-13(2)24-17-10-6-9-16(12-17)20-18(21)14-7-5-8-15(11-14)19(22)23-3/h5-13H,4H2,1-3H3,(H,20,21)
InChIKeyFASUJTDZYZBQEC-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.90
Rot. Bonds6

About methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate

methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate (PubChem CID 17175369) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
PubChem CID17175369
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
SMILESCCC(C)Oc1cccc(NC(=O)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C19H21NO4/c1-4-13(2)24-17-10-6-9-16(12-17)20-18(21)14-7-5-8-15(11-14)19(22)23-3/h5-13H,4H2,1-3H3,(H,20,21)
InChIKeyFASUJTDZYZBQEC-UHFFFAOYSA-N
XLogP3.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
CID 17178329
3-butan-2-yloxy-N-(3-methylphenyl)benzamide
CID 17149681
3-butan-2-yloxy-N-(3-chlorophenyl)benzamide
CID 17149674
3-[(2S)-butan-2-yl]oxy-N-[3-(propanoylamino)phenyl]benzamide
CID 40976698
3-butan-2-yloxy-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17149831
N-(3-butan-2-yloxyphenyl)-3-(2-methylprop-2-enoxy)benzamide
CID 17161663
methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
propan-2-yl 4-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]benzoate
CID 40769471
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
2-amino-N-(3-butan-2-yloxyphenyl)pyridine-4-carboxamide
CID 62328427
methyl 4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]benzoate
CID 54817038
dimethyl 5-[(3-propan-2-yloxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 1339052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate?
The IUPAC name of methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate (CID 17175369) is methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate is CCC(C)Oc1cccc(NC(=O)c2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate?
The InChIKey is FASUJTDZYZBQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-13(2)24-17-10-6-9-16(12-17)20-18(21)14-7-5-8-15(11-14)19(22)23-3/h5-13H,4H2,1-3H3,(H,20,21).
What are the key properties of methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate?
methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate is sourced from PubChem (CID 17175369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).