[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate

C25H31NO3 — CID 27097419

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C25H31NO3/c1-17(2)20-12-8-13-21(18(3)4)23(20)26-22(27)16-29-24(28)25(14-9-15-25)19-10-6-5-7-11-19/h5-8,10-13,17-18H,9,14-16H2,1-4H3,(H,26,27)
InChIKeyQUJUGKUKQXVUPC-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.54
Rot. Bonds7

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate (PubChem CID 27097419) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
PubChem CID27097419
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C25H31NO3/c1-17(2)20-12-8-13-21(18(3)4)23(20)26-22(27)16-29-24(28)25(14-9-15-25)19-10-6-5-7-11-19/h5-8,10-13,17-18H,9,14-16H2,1-4H3,(H,26,27)
InChIKeyQUJUGKUKQXVUPC-UHFFFAOYSA-N
XLogP5.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate (CID 27097419) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1(c2ccccc2)CCC1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
The InChIKey is QUJUGKUKQXVUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-17(2)20-12-8-13-21(18(3)4)23(20)26-22(27)16-29-24(28)25(14-9-15-25)19-10-6-5-7-11-19/h5-8,10-13,17-18H,9,14-16H2,1-4H3,(H,26,27).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 27097419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).