2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone

C27H31NO3 — CID 23740470

IUPAC2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone
SMILESCC1(C)CC(CCN(CC(=O)c2ccco2)c2ccccc2)(c2ccccc2)CCO1
InChIInChI=1S/C27H31NO3/c1-26(2)21-27(16-19-31-26,22-10-5-3-6-11-22)15-17-28(23-12-7-4-8-13-23)20-24(29)25-14-9-18-30-25/h3-14,18H,15-17,19-21H2,1-2H3
InChIKeyMJJNBXSXEWTNJB-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.89
Rot. Bonds8

About 2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone

2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone (PubChem CID 23740470) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone.

Molecular Properties

Compound Name2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone
PubChem CID23740470
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone
SMILESCC1(C)CC(CCN(CC(=O)c2ccco2)c2ccccc2)(c2ccccc2)CCO1
InChIInChI=1S/C27H31NO3/c1-26(2)21-27(16-19-31-26,22-10-5-3-6-11-22)15-17-28(23-12-7-4-8-13-23)20-24(29)25-14-9-18-30-25/h3-14,18H,15-17,19-21H2,1-2H3
InChIKeyMJJNBXSXEWTNJB-UHFFFAOYSA-N
XLogP5.89
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone?
The IUPAC name of 2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone (CID 23740470) is 2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone.
What is the SMILES notation for 2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone?
The canonical SMILES for 2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone is CC1(C)CC(CCN(CC(=O)c2ccco2)c2ccccc2)(c2ccccc2)CCO1.
What is the InChIKey of 2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone?
The InChIKey is MJJNBXSXEWTNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-26(2)21-27(16-19-31-26,22-10-5-3-6-11-22)15-17-28(23-12-7-4-8-13-23)20-24(29)25-14-9-18-30-25/h3-14,18H,15-17,19-21H2,1-2H3.
What are the key properties of 2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone?
2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone has a molecular weight of 417.55 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]-1-(furan-2-yl)ethanone is sourced from PubChem (CID 23740470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).