3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole

C19H17NO4 — CID 91329198

IUPAC3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2cc(C3=CC=C=CC=C3)no2)cc(OC)c1OC
InChIInChI=1S/C19H17NO4/c1-21-17-10-14(11-18(22-2)19(17)23-3)16-12-15(20-24-16)13-8-6-4-5-7-9-13/h4,6-12H,1-3H3
InChIKeyCKTGRGSNPNIBKQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.03
Rot. Bonds5

About 3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole

3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole (PubChem CID 91329198) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
PubChem CID91329198
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2cc(C3=CC=C=CC=C3)no2)cc(OC)c1OC
InChIInChI=1S/C19H17NO4/c1-21-17-10-14(11-18(22-2)19(17)23-3)16-12-15(20-24-16)13-8-6-4-5-7-9-13/h4,6-12H,1-3H3
InChIKeyCKTGRGSNPNIBKQ-UHFFFAOYSA-N
XLogP4.03
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 91309550
3-(4-iodophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 90718317
2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenol
CID 11337247
3-(1-methylindol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 91549721
3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 169224083
5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole
CID 123720035
2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
CID 67377124
3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 112572038
3,5-bis(4-methoxyphenyl)-1,2-oxazole
CID 10956920
3-(3,4,5-trimethoxyphenyl)pyridine
CID 141070241
4-(3,4,5-trimethoxyphenyl)-1,3-thiazole
CID 4262449
N,N-dimethyl-4-[5-(2,3,5-trimethoxyphenyl)-1,2-oxazol-3-yl]aniline
CID 91182234

Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole (CID 91329198) is 3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole is COc1cc(-c2cc(C3=CC=C=CC=C3)no2)cc(OC)c1OC.
What is the InChIKey of 3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The InChIKey is CKTGRGSNPNIBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-21-17-10-14(11-18(22-2)19(17)23-3)16-12-15(20-24-16)13-8-6-4-5-7-9-13/h4,6-12H,1-3H3.
What are the key properties of 3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole has a molecular weight of 323.35 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,3,4,6-tetraen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 91329198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).