4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol

C27H29N3O4 — CID 22159164

IUPAC4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol
SMILESCOc1cc(-c2oc(-c3ccc(N(C)C)cc3)nc2-c2ccc(N(C)C)cc2)cc(OC)c1O
InChIInChI=1S/C27H29N3O4/c1-29(2)20-11-7-17(8-12-20)24-26(19-15-22(32-5)25(31)23(16-19)33-6)34-27(28-24)18-9-13-21(14-10-18)30(3)4/h7-16,31H,1-6H3
InChIKeyHUSHGPGEHBPQQC-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.53
Rot. Bonds7

About 4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol

4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol (PubChem CID 22159164) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol
PubChem CID22159164
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol
SMILESCOc1cc(-c2oc(-c3ccc(N(C)C)cc3)nc2-c2ccc(N(C)C)cc2)cc(OC)c1O
InChIInChI=1S/C27H29N3O4/c1-29(2)20-11-7-17(8-12-20)24-26(19-15-22(32-5)25(31)23(16-19)33-6)34-27(28-24)18-9-13-21(14-10-18)30(3)4/h7-16,31H,1-6H3
InChIKeyHUSHGPGEHBPQQC-UHFFFAOYSA-N
XLogP5.53
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol (CID 22159164) is 4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol is COc1cc(-c2oc(-c3ccc(N(C)C)cc3)nc2-c2ccc(N(C)C)cc2)cc(OC)c1O.
What is the InChIKey of 4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol?
The InChIKey is HUSHGPGEHBPQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-29(2)20-11-7-17(8-12-20)24-26(19-15-22(32-5)25(31)23(16-19)33-6)34-27(28-24)18-9-13-21(14-10-18)30(3)4/h7-16,31H,1-6H3.
What are the key properties of 4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol?
4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol has a molecular weight of 459.55 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis[4-(dimethylamino)phenyl]-1,3-oxazol-5-yl]-2,6-dimethoxyphenol is sourced from PubChem (CID 22159164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).