(3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol

C20H18N2O3 — CID 145026011

IUPAC(3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C\C=C(/C)COc1ccc2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C20H18N2O3/c1-3-16(23)7-6-14(2)13-24-17-8-9-19-18(11-17)22-20(25-19)15-5-4-10-21-12-15/h3-12,23H,1,13H2,2H3/b14-6+,16-7+
InChIKeyVORVYOULQHMRII-BLVHJZEXSA-N
MW334.38 g/mol
LogP4.84
Rot. Bonds6

About (3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol

(3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol (PubChem CID 145026011) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol
PubChem CID145026011
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C\C=C(/C)COc1ccc2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C20H18N2O3/c1-3-16(23)7-6-14(2)13-24-17-8-9-19-18(11-17)22-20(25-19)15-5-4-10-21-12-15/h3-12,23H,1,13H2,2H3/b14-6+,16-7+
InChIKeyVORVYOULQHMRII-BLVHJZEXSA-N
XLogP4.84
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxyphenyl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 118905169
5-[(4-methylphenyl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 153469802
5-[(5-butylpyrazin-2-yl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 153469818
5-[[5-(ethoxymethoxy)-2-pyridinyl]methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 159177911
5-[(5-methoxy-2-pyridinyl)oxymethyl]-2-pyridin-3-yl-1,3-benzoxazole
CID 118905305
(2R)-1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)butan-2-ol
CID 97132954
2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde
CID 82158868
2-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 177055878
(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamic acid
CID 175414286
5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole
CID 163667445
4-propan-2-yloxy-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 1397151
5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole
CID 160671675

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol?
The IUPAC name of (3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol (CID 145026011) is (3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol.
What is the SMILES notation for (3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol?
The canonical SMILES for (3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol is C=C/C(O)=C\C=C(/C)COc1ccc2oc(-c3cccnc3)nc2c1.
What is the InChIKey of (3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol?
The InChIKey is VORVYOULQHMRII-BLVHJZEXSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-3-16(23)7-6-14(2)13-24-17-8-9-19-18(11-17)22-20(25-19)15-5-4-10-21-12-15/h3-12,23H,1,13H2,2H3/b14-6+,16-7+.
What are the key properties of (3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol?
(3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol has a molecular weight of 334.38 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol is sourced from PubChem (CID 145026011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).