3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one

C26H31NO3 — CID 21287457

IUPAC3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one
SMILESCN1CCCC(C(Oc2ccc3cc(C(C)(C)C)c(=O)oc3c2)c2ccccc2)C1
InChIInChI=1S/C26H31NO3/c1-26(2,3)22-15-19-12-13-21(16-23(19)30-25(22)28)29-24(18-9-6-5-7-10-18)20-11-8-14-27(4)17-20/h5-7,9-10,12-13,15-16,20,24H,8,11,14,17H2,1-4H3
InChIKeyPPFFZBXNDQPCJI-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.55
Rot. Bonds4

About 3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one

3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one (PubChem CID 21287457) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one.

Molecular Properties

Compound Name3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one
PubChem CID21287457
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one
SMILESCN1CCCC(C(Oc2ccc3cc(C(C)(C)C)c(=O)oc3c2)c2ccccc2)C1
InChIInChI=1S/C26H31NO3/c1-26(2,3)22-15-19-12-13-21(16-23(19)30-25(22)28)29-24(18-9-6-5-7-10-18)20-11-8-14-27(4)17-20/h5-7,9-10,12-13,15-16,20,24H,8,11,14,17H2,1-4H3
InChIKeyPPFFZBXNDQPCJI-UHFFFAOYSA-N
XLogP5.55
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one
CID 88650092
3-cyclohexyl-6-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one
CID 88650357
6-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-4-one
CID 21287508
6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one
CID 21287289
7-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one
CID 21287417
6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-2-phenyl-2,3-dihydrochromen-4-one
CID 21287453
3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one
CID 21287394
3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid
CID 83856040
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid
CID 68514252
7-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethoxy]chromen-2-one
CID 7715462
2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
CID 22684544

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one?
The IUPAC name of 3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one (CID 21287457) is 3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one.
What is the SMILES notation for 3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one?
The canonical SMILES for 3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one is CN1CCCC(C(Oc2ccc3cc(C(C)(C)C)c(=O)oc3c2)c2ccccc2)C1.
What is the InChIKey of 3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one?
The InChIKey is PPFFZBXNDQPCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-26(2,3)22-15-19-12-13-21(16-23(19)30-25(22)28)29-24(18-9-6-5-7-10-18)20-11-8-14-27(4)17-20/h5-7,9-10,12-13,15-16,20,24H,8,11,14,17H2,1-4H3.
What are the key properties of 3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one?
3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one has a molecular weight of 405.54 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one is sourced from PubChem (CID 21287457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).