(2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate

C18H19NO3 — CID 89164080

IUPAC(2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESC=C(C)C(=O)NCOC(=O)C1=CC=C(c2ccccc2)CC1
InChIInChI=1S/C18H19NO3/c1-13(2)17(20)19-12-22-18(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-8,10H,1,9,11-12H2,2H3,(H,19,20)
InChIKeyHCZLZKOAKGIGSK-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.98
Rot. Bonds5

About (2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate

(2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 89164080) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate
PubChem CID89164080
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESC=C(C)C(=O)NCOC(=O)C1=CC=C(c2ccccc2)CC1
InChIInChI=1S/C18H19NO3/c1-13(2)17(20)19-12-22-18(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-8,10H,1,9,11-12H2,2H3,(H,19,20)
InChIKeyHCZLZKOAKGIGSK-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of (2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate (CID 89164080) is (2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for (2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for (2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate is C=C(C)C(=O)NCOC(=O)C1=CC=C(c2ccccc2)CC1.
What is the InChIKey of (2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HCZLZKOAKGIGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13(2)17(20)19-12-22-18(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-8,10H,1,9,11-12H2,2H3,(H,19,20).
What are the key properties of (2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate?
(2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylprop-2-enoylamino)methyl 4-phenylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 89164080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).