2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one

C25H25NO3 — CID 18887976

IUPAC2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one
SMILESCc1cc2oc(NCc3ccccc3)c(-c3ccc(C(C)(C)C)cc3)c2c(=O)o1
InChIInChI=1S/C25H25NO3/c1-16-14-20-22(24(27)28-16)21(18-10-12-19(13-11-18)25(2,3)4)23(29-20)26-15-17-8-6-5-7-9-17/h5-14,26H,15H2,1-4H3
InChIKeyDKFYISHEVASPIQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP6.27
Rot. Bonds4

About 2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one

2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one (PubChem CID 18887976) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one.

Molecular Properties

Compound Name2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one
PubChem CID18887976
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one
SMILESCc1cc2oc(NCc3ccccc3)c(-c3ccc(C(C)(C)C)cc3)c2c(=O)o1
InChIInChI=1S/C25H25NO3/c1-16-14-20-22(24(27)28-16)21(18-10-12-19(13-11-18)25(2,3)4)23(29-20)26-15-17-8-6-5-7-9-17/h5-14,26H,15H2,1-4H3
InChIKeyDKFYISHEVASPIQ-UHFFFAOYSA-N
XLogP6.27
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one?
The IUPAC name of 2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one (CID 18887976) is 2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one.
What is the SMILES notation for 2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one?
The canonical SMILES for 2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one is Cc1cc2oc(NCc3ccccc3)c(-c3ccc(C(C)(C)C)cc3)c2c(=O)o1.
What is the InChIKey of 2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one?
The InChIKey is DKFYISHEVASPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-16-14-20-22(24(27)28-16)21(18-10-12-19(13-11-18)25(2,3)4)23(29-20)26-15-17-8-6-5-7-9-17/h5-14,26H,15H2,1-4H3.
What are the key properties of 2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one?
2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one has a molecular weight of 387.48 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-(4-tert-butylphenyl)-6-methylfuro[3,2-c]pyran-4-one is sourced from PubChem (CID 18887976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).