(E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal

C31H27NO5 — CID 145330601

IUPAC(E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal
SMILESCOc1ccc(C2=C(c3ccccc3)C(=O)C3(CC(C)C)OC(=O)c4cc(/C=C/C=O)ccc4N23)cc1
InChIInChI=1S/C31H27NO5/c1-20(2)19-31-29(34)27(22-9-5-4-6-10-22)28(23-12-14-24(36-3)15-13-23)32(31)26-16-11-21(8-7-17-33)18-25(26)30(35)37-31/h4-18,20H,19H2,1-3H3/b8-7+
InChIKeyAWJAOFAWMNVHLK-BQYQJAHWSA-N
MW493.56 g/mol
LogP5.78
Rot. Bonds7

About (E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal

(E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal (PubChem CID 145330601) has the molecular formula C31H27NO5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal
PubChem CID145330601
Molecular FormulaC31H27NO5
Molecular Weight493.56 g/mol
Exact Mass493.19
IUPAC Name(E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal
SMILESCOc1ccc(C2=C(c3ccccc3)C(=O)C3(CC(C)C)OC(=O)c4cc(/C=C/C=O)ccc4N23)cc1
InChIInChI=1S/C31H27NO5/c1-20(2)19-31-29(34)27(22-9-5-4-6-10-22)28(23-12-14-24(36-3)15-13-23)32(31)26-16-11-21(8-7-17-33)18-25(26)30(35)37-31/h4-18,20H,19H2,1-3H3/b8-7+
InChIKeyAWJAOFAWMNVHLK-BQYQJAHWSA-N
XLogP5.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal?
The IUPAC name of (E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal (CID 145330601) is (E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal?
The canonical SMILES for (E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal is COc1ccc(C2=C(c3ccccc3)C(=O)C3(CC(C)C)OC(=O)c4cc(/C=C/C=O)ccc4N23)cc1.
What is the InChIKey of (E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal?
The InChIKey is AWJAOFAWMNVHLK-BQYQJAHWSA-N. The full InChI is InChI=1S/C31H27NO5/c1-20(2)19-31-29(34)27(22-9-5-4-6-10-22)28(23-12-14-24(36-3)15-13-23)32(31)26-16-11-21(8-7-17-33)18-25(26)30(35)37-31/h4-18,20H,19H2,1-3H3/b8-7+.
What are the key properties of (E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal?
(E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal has a molecular weight of 493.56 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-methoxyphenyl)-3a-(2-methylpropyl)-3,5-dioxo-2-phenylpyrrolo[1,2-a][3,1]benzoxazin-7-yl]prop-2-enal is sourced from PubChem (CID 145330601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).