methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate

C19H21NO4 — CID 17178329

IUPACmethyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
SMILESCCC(C)Oc1cccc(NC(=O)c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H21NO4/c1-4-13(2)24-17-7-5-6-16(12-17)20-18(21)14-8-10-15(11-9-14)19(22)23-3/h5-13H,4H2,1-3H3,(H,20,21)
InChIKeyVNGIHHQJAOAZLU-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.90
Rot. Bonds6

About methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate

methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate (PubChem CID 17178329) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
PubChem CID17178329
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
SMILESCCC(C)Oc1cccc(NC(=O)c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H21NO4/c1-4-13(2)24-17-7-5-6-16(12-17)20-18(21)14-8-10-15(11-9-14)19(22)23-3/h5-13H,4H2,1-3H3,(H,20,21)
InChIKeyVNGIHHQJAOAZLU-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 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
CID 17175369
methyl 4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]benzoate
CID 54817038
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
N-(3-butan-2-yloxyphenyl)-4-(2-ethoxyethoxy)benzamide
CID 17161659
4-butan-2-yloxy-N-(3-hexoxyphenyl)benzamide
CID 17141337
4-butan-2-yloxy-N-(3-heptoxyphenyl)benzamide
CID 17141359
propan-2-yl 4-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]benzoate
CID 40769471
3-butan-2-yloxy-N-(3-methylphenyl)benzamide
CID 17149681
N-[3-(butanoylamino)phenyl]-4-butan-2-yloxybenzamide
CID 17187670
3-[(2S)-butan-2-yl]oxy-N-[3-(propanoylamino)phenyl]benzamide
CID 40976698
3-butan-2-yloxy-N-(3-chlorophenyl)benzamide
CID 17149674
4-butan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 17197649

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate (CID 17178329) is methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate is CCC(C)Oc1cccc(NC(=O)c2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate?
The InChIKey is VNGIHHQJAOAZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-13(2)24-17-7-5-6-16(12-17)20-18(21)14-8-10-15(11-9-14)19(22)23-3/h5-13H,4H2,1-3H3,(H,20,21).
What are the key properties of methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate?
methyl 4-[(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 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate is sourced from PubChem (CID 17178329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).