[3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone

C28H40N2O6Si — CID 90208878

IUPAC[3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone
SMILESCCCCOc1noc(CN(C)C)c1C(=O)[C@]1(OCOCc2ccccc2)C=CC=C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C28H40N2O6Si/c1-7-8-18-33-27-25(23(35-29-27)19-30(2)3)26(31)28(17-13-12-16-24(28)36-37(4,5)6)34-21-32-20-22-14-10-9-11-15-22/h9-17,24H,7-8,18-21H2,1-6H3/t24-,28+/m1/s1
InChIKeyIPVVCGYRNISERA-YWEHKCAJSA-N
MW528.72 g/mol
LogP5.37
Rot. Bonds15

About [3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone

[3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone (PubChem CID 90208878) has the molecular formula C28H40N2O6Si and a molecular weight of 528.72 g/mol. Its IUPAC name is [3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone.

Molecular Properties

Compound Name[3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone
PubChem CID90208878
Molecular FormulaC28H40N2O6Si
Molecular Weight528.72 g/mol
Exact Mass528.27
IUPAC Name[3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone
SMILESCCCCOc1noc(CN(C)C)c1C(=O)[C@]1(OCOCc2ccccc2)C=CC=C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C28H40N2O6Si/c1-7-8-18-33-27-25(23(35-29-27)19-30(2)3)26(31)28(17-13-12-16-24(28)36-37(4,5)6)34-21-32-20-22-14-10-9-11-15-22/h9-17,24H,7-8,18-21H2,1-6H3/t24-,28+/m1/s1
InChIKeyIPVVCGYRNISERA-YWEHKCAJSA-N
XLogP5.37
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone?
The IUPAC name of [3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone (CID 90208878) is [3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone.
What is the SMILES notation for [3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone?
The canonical SMILES for [3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone is CCCCOc1noc(CN(C)C)c1C(=O)[C@]1(OCOCc2ccccc2)C=CC=C[C@H]1O[Si](C)(C)C.
What is the InChIKey of [3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone?
The InChIKey is IPVVCGYRNISERA-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H40N2O6Si/c1-7-8-18-33-27-25(23(35-29-27)19-30(2)3)26(31)28(17-13-12-16-24(28)36-37(4,5)6)34-21-32-20-22-14-10-9-11-15-22/h9-17,24H,7-8,18-21H2,1-6H3/t24-,28+/m1/s1.
What are the key properties of [3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone?
[3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone has a molecular weight of 528.72 g/mol, XLogP of 5.37, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone is sourced from PubChem (CID 90208878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).