ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C18H21NO3 — CID 70611609

IUPACethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(CC2=CCCC=C2)c2ccccc2O1
InChIInChI=1S/C18H21NO3/c1-2-21-18(20)17-13-19(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)22-17/h4,6-11,17H,2-3,5,12-13H2,1H3
InChIKeyPEBKLAIRZLIIQB-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.09
Rot. Bonds4

About ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 70611609) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID70611609
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nameethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(CC2=CCCC=C2)c2ccccc2O1
InChIInChI=1S/C18H21NO3/c1-2-21-18(20)17-13-19(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)22-17/h4,6-11,17H,2-3,5,12-13H2,1H3
InChIKeyPEBKLAIRZLIIQB-UHFFFAOYSA-N
XLogP3.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162812263
4-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 164622927
methyl (2S)-4-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8564692
methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 42889980
(2R)-4-[2-(diethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8850747
methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 95247536
4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 173113216
methyl 4-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 56785921
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 70611609) is ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CN(CC2=CCCC=C2)c2ccccc2O1.
What is the InChIKey of ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is PEBKLAIRZLIIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-21-18(20)17-13-19(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)22-17/h4,6-11,17H,2-3,5,12-13H2,1H3.
What are the key properties of ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 70611609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).