methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate

C16H15NO3 — CID 129309501

IUPACmethyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C3=CC(C)CC=C3)nc2c1
InChIInChI=1S/C16H15NO3/c1-10-4-3-5-11(8-10)15-17-13-9-12(16(18)19-2)6-7-14(13)20-15/h3,5-10H,4H2,1-2H3
InChIKeyLDUGOUUZJALNAH-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.59
Rot. Bonds2

About methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate

methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate (PubChem CID 129309501) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate
PubChem CID129309501
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Namemethyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C3=CC(C)CC=C3)nc2c1
InChIInChI=1S/C16H15NO3/c1-10-4-3-5-11(8-10)15-17-13-9-12(16(18)19-2)6-7-14(13)20-15/h3,5-10H,4H2,1-2H3
InChIKeyLDUGOUUZJALNAH-UHFFFAOYSA-N
XLogP3.59
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate (CID 129309501) is methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(C3=CC(C)CC=C3)nc2c1.
What is the InChIKey of methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is LDUGOUUZJALNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-4-3-5-11(8-10)15-17-13-9-12(16(18)19-2)6-7-14(13)20-15/h3,5-10H,4H2,1-2H3.
What are the key properties of methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate?
methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 129309501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).