[(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol

C33H40BrNO5 — CID 118873686

IUPAC[(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol
SMILESCCCCO[C@H]1C[C@@H](CO)OC(OC)(c2ccc(Br)c(Cc3ccc4c(c3)N(Cc3ccccc3)CCO4)c2)C1
InChIInChI=1S/C33H40BrNO5/c1-3-4-15-38-28-20-29(23-36)40-33(21-28,37-2)27-11-12-30(34)26(19-27)17-25-10-13-32-31(18-25)35(14-16-39-32)22-24-8-6-5-7-9-24/h5-13,18-19,28-29,36H,3-4,14-17,20-23H2,1-2H3/t28-,29-,33?/m0/s1
InChIKeyKWJWANFEPIGRKD-QXSWOPKKSA-N
MW610.59 g/mol
LogP6.59
Rot. Bonds11

About [(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol

[(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol (PubChem CID 118873686) has the molecular formula C33H40BrNO5 and a molecular weight of 610.59 g/mol. Its IUPAC name is [(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol
PubChem CID118873686
Molecular FormulaC33H40BrNO5
Molecular Weight610.59 g/mol
Exact Mass609.21
IUPAC Name[(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol
SMILESCCCCO[C@H]1C[C@@H](CO)OC(OC)(c2ccc(Br)c(Cc3ccc4c(c3)N(Cc3ccccc3)CCO4)c2)C1
InChIInChI=1S/C33H40BrNO5/c1-3-4-15-38-28-20-29(23-36)40-33(21-28,37-2)27-11-12-30(34)26(19-27)17-25-10-13-32-31(18-25)35(14-16-39-32)22-24-8-6-5-7-9-24/h5-13,18-19,28-29,36H,3-4,14-17,20-23H2,1-2H3/t28-,29-,33?/m0/s1
InChIKeyKWJWANFEPIGRKD-QXSWOPKKSA-N
XLogP6.59
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.59
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol?
The IUPAC name of [(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol (CID 118873686) is [(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol?
The canonical SMILES for [(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol is CCCCO[C@H]1C[C@@H](CO)OC(OC)(c2ccc(Br)c(Cc3ccc4c(c3)N(Cc3ccccc3)CCO4)c2)C1.
What is the InChIKey of [(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol?
The InChIKey is KWJWANFEPIGRKD-QXSWOPKKSA-N. The full InChI is InChI=1S/C33H40BrNO5/c1-3-4-15-38-28-20-29(23-36)40-33(21-28,37-2)27-11-12-30(34)26(19-27)17-25-10-13-32-31(18-25)35(14-16-39-32)22-24-8-6-5-7-9-24/h5-13,18-19,28-29,36H,3-4,14-17,20-23H2,1-2H3/t28-,29-,33?/m0/s1.
What are the key properties of [(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol?
[(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol has a molecular weight of 610.59 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol is sourced from PubChem (CID 118873686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).