2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid

C24H29NO7 — CID 142881519

IUPAC2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid
SMILESC=C/C=C\C1=C(/COCC(=O)O)C(C)C(=O)N(CC(=O)OC(C)(C)C)c2ccccc2O1
InChIInChI=1S/C24H29NO7/c1-6-7-11-19-17(14-30-15-21(26)27)16(2)23(29)25(13-22(28)32-24(3,4)5)18-10-8-9-12-20(18)31-19/h6-12,16H,1,13-15H2,2-5H3,(H,26,27)/b11-7-,19-17-
InChIKeyBARZAAMVPQEDQO-VSAVXYBVSA-N
MW443.50 g/mol
LogP3.49
Rot. Bonds8

About 2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid

2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid (PubChem CID 142881519) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid
PubChem CID142881519
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid
SMILESC=C/C=C\C1=C(/COCC(=O)O)C(C)C(=O)N(CC(=O)OC(C)(C)C)c2ccccc2O1
InChIInChI=1S/C24H29NO7/c1-6-7-11-19-17(14-30-15-21(26)27)16(2)23(29)25(13-22(28)32-24(3,4)5)18-10-8-9-12-20(18)31-19/h6-12,16H,1,13-15H2,2-5H3,(H,26,27)/b11-7-,19-17-
InChIKeyBARZAAMVPQEDQO-VSAVXYBVSA-N
XLogP3.49
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid (CID 142881519) is 2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid is C=C/C=C\C1=C(/COCC(=O)O)C(C)C(=O)N(CC(=O)OC(C)(C)C)c2ccccc2O1.
What is the InChIKey of 2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid?
The InChIKey is BARZAAMVPQEDQO-VSAVXYBVSA-N. The full InChI is InChI=1S/C24H29NO7/c1-6-7-11-19-17(14-30-15-21(26)27)16(2)23(29)25(13-22(28)32-24(3,4)5)18-10-8-9-12-20(18)31-19/h6-12,16H,1,13-15H2,2-5H3,(H,26,27)/b11-7-,19-17-.
What are the key properties of 2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid?
2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid has a molecular weight of 443.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-[(1Z)-buta-1,3-dienyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-4H-1,6-benzoxazocin-3-yl]methoxy]acetic acid is sourced from PubChem (CID 142881519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).