methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate

C19H19NO4 — CID 17178302

IUPACmethyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate
SMILESC=C(C)COc1cccc(NC(=O)c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H19NO4/c1-13(2)12-24-17-6-4-5-16(11-17)20-18(21)14-7-9-15(10-8-14)19(22)23-3/h4-11H,1,12H2,2-3H3,(H,20,21)
InChIKeySNEWRWVJWYSAMU-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.68
Rot. Bonds6

About methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate

methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate (PubChem CID 17178302) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate
PubChem CID17178302
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate
SMILESC=C(C)COc1cccc(NC(=O)c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H19NO4/c1-13(2)12-24-17-6-4-5-16(11-17)20-18(21)14-7-9-15(10-8-14)19(22)23-3/h4-11H,1,12H2,2-3H3,(H,20,21)
InChIKeySNEWRWVJWYSAMU-UHFFFAOYSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-hexoxyphenyl)-4-(2-methylprop-2-enoxy)benzamide
CID 17123828
3-chloro-N-[3-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17122474
3-(2-methylprop-2-enoxy)-N-phenylbenzamide
CID 17133045
3-(2-methylprop-2-enoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17133121
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17122622
N-(3-butan-2-yloxyphenyl)-3-(2-methylprop-2-enoxy)benzamide
CID 17161663
2-cyano-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 168520883
methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
CID 17178329
4-methoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097607
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621
1-(3-chlorophenyl)-3-[3-(2-methylprop-2-enoxy)phenyl]urea
CID 17122466
methyl 4-[(3-ethylphenyl)carbamoyl]benzoate
CID 7935129

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate (CID 17178302) is methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate is C=C(C)COc1cccc(NC(=O)c2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate?
The InChIKey is SNEWRWVJWYSAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(2)12-24-17-6-4-5-16(11-17)20-18(21)14-7-9-15(10-8-14)19(22)23-3/h4-11H,1,12H2,2-3H3,(H,20,21).
What are the key properties of methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate?
methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate has a molecular weight of 325.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 17178302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).