dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C25H29NO6 — CID 168633385

IUPACdimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCCCCOc1ccc(-c2ccccc2)cc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C25H29NO6/c1-4-5-9-14-32-22-13-12-19(18-10-7-6-8-11-18)15-21(22)26-17-31-16-20(24(27)29-2)23(26)25(28)30-3/h6-8,10-13,15H,4-5,9,14,16-17H2,1-3H3
InChIKeyMZZBFTPSJGJJQJ-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.32
Rot. Bonds9

About dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633385) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633385
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namedimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCCCCOc1ccc(-c2ccccc2)cc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C25H29NO6/c1-4-5-9-14-32-22-13-12-19(18-10-7-6-8-11-18)15-21(22)26-17-31-16-20(24(27)29-2)23(26)25(28)30-3/h6-8,10-13,15H,4-5,9,14,16-17H2,1-3H3
InChIKeyMZZBFTPSJGJJQJ-UHFFFAOYSA-N
XLogP4.32
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-[2-(2-hydroxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634534
4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
CID 168633407
dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631957
dimethyl 3-(2-propylsulfanylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632956
dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632184
dimethyl 3-(4-propylnaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634193
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635905
dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635304
dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632212
dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631565
dimethyl 3-[2-(2-methylpropylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633870

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633385) is dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCCCCOc1ccc(-c2ccccc2)cc1N1COCC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is MZZBFTPSJGJJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-4-5-9-14-32-22-13-12-19(18-10-7-6-8-11-18)15-21(22)26-17-31-16-20(24(27)29-2)23(26)25(28)30-3/h6-8,10-13,15H,4-5,9,14,16-17H2,1-3H3.
What are the key properties of dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 439.51 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).