6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine

C40H55N3O6 — CID 139315354

IUPAC6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine
SMILESCOCCCN1COc2ccc(CCC(C)(c3ccc4c(c3)CN(CCCOC)CO4)c3ccc4c(c3)CN(CCCOC)CO4)cc2C1
InChIInChI=1S/C40H55N3O6/c1-40(35-9-12-38-33(23-35)26-42(29-48-38)17-6-20-45-3,36-10-13-39-34(24-36)27-43(30-49-39)18-7-21-46-4)15-14-31-8-11-37-32(22-31)25-41(28-47-37)16-5-19-44-2/h8-13,22-24H,5-7,14-21,25-30H2,1-4H3
InChIKeyHGGZDWIOSQCSOG-UHFFFAOYSA-N
MW673.89 g/mol
LogP6.19
Rot. Bonds17

About 6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine

6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine (PubChem CID 139315354) has the molecular formula C40H55N3O6 and a molecular weight of 673.89 g/mol. Its IUPAC name is 6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine
PubChem CID139315354
Molecular FormulaC40H55N3O6
Molecular Weight673.89 g/mol
Exact Mass673.41
IUPAC Name6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine
SMILESCOCCCN1COc2ccc(CCC(C)(c3ccc4c(c3)CN(CCCOC)CO4)c3ccc4c(c3)CN(CCCOC)CO4)cc2C1
InChIInChI=1S/C40H55N3O6/c1-40(35-9-12-38-33(23-35)26-42(29-48-38)17-6-20-45-3,36-10-13-39-34(24-36)27-43(30-49-39)18-7-21-46-4)15-14-31-8-11-37-32(22-31)25-41(28-47-37)16-5-19-44-2/h8-13,22-24H,5-7,14-21,25-30H2,1-4H3
InChIKeyHGGZDWIOSQCSOG-UHFFFAOYSA-N
XLogP6.19
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.89
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine (CID 139315354) is 6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine is COCCCN1COc2ccc(CCC(C)(c3ccc4c(c3)CN(CCCOC)CO4)c3ccc4c(c3)CN(CCCOC)CO4)cc2C1.
What is the InChIKey of 6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine?
The InChIKey is HGGZDWIOSQCSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N3O6/c1-40(35-9-12-38-33(23-35)26-42(29-48-38)17-6-20-45-3,36-10-13-39-34(24-36)27-43(30-49-39)18-7-21-46-4)15-14-31-8-11-37-32(22-31)25-41(28-47-37)16-5-19-44-2/h8-13,22-24H,5-7,14-21,25-30H2,1-4H3.
What are the key properties of 6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine?
6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine has a molecular weight of 673.89 g/mol, XLogP of 6.19, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 139315354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).