6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid

C28H37NO6S — CID 144958507

About 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid

6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid (PubChem CID 144958507) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid.

Molecular Properties

• Compound Name: 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid
• PubChem CID: 144958507
• Molecular Formula: C28H37NO6S
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.23
• IUPAC Name: 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid
• SMILES: CCC(=O)O.COc1cc(S(=O)(=O)N2CCOc3ccc(/C=C(\C)C4CCCCC4)cc32)ccc1C
• InChI: InChI=1S/C25H31NO4S.C3H6O2/c1-18-9-11-22(17-25(18)29-3)31(27,28)26-13-14-30-24-12-10-20(16-23(24)26)15-19(2)21-7-5-4-6-8-21;1-2-3(4)5/h9-12,15-17,21H,4-8,13-14H2,1-3H3;2H2,1H3,(H,4,5)/b19-15+
• InChIKey: RKYMAYZZFKFCRV-QTCZRQAZSA-N
• XLogP: 6.06
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid?

The IUPAC name of 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid (CID 144958507) is 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid.

What is the SMILES notation for 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid?

The canonical SMILES for 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid is CCC(=O)O.COc1cc(S(=O)(=O)N2CCOc3ccc(/C=C(\C)C4CCCCC4)cc32)ccc1C.

What is the InChIKey of 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid?

The InChIKey is RKYMAYZZFKFCRV-QTCZRQAZSA-N. The full InChI is InChI=1S/C25H31NO4S.C3H6O2/c1-18-9-11-22(17-25(18)29-3)31(27,28)26-13-14-30-24-12-10-20(16-23(24)26)15-19(2)21-7-5-4-6-8-21;1-2-3(4)5/h9-12,15-17,21H,4-8,13-14H2,1-3H3;2H2,1H3,(H,4,5)/b19-15+;.

What are the key properties of 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid?

6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid has a molecular weight of 515.67 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-cyclohexylprop-1-enyl]-4-(3-methoxy-4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid is sourced from PubChem (CID 144958507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).