1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate

C46H38IN3O11 — CID 4283296

IUPAC1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate
SMILESC=CCOC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(OCCO)cc2)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(I)cc12
InChIInChI=1S/C46H38IN3O11/c1-2-24-59-42(52)37-39-43(53)61-40(30-11-7-4-8-12-30)38(29-9-5-3-6-10-29)49(39)41(31-15-20-34(21-16-31)58-25-23-51)46(37)35-26-32(47)17-22-36(35)48(44(46)54)45(55)60-27-28-13-18-33(19-14-28)50(56)57/h2-22,26,37-41,51H,1,23-25,27H2
InChIKeyUECRMIQMOZFDIE-UHFFFAOYSA-N
MW935.72 g/mol
LogP7.30
Rot. Bonds12

About 1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate

1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate (PubChem CID 4283296) has the molecular formula C46H38IN3O11 and a molecular weight of 935.72 g/mol. Its IUPAC name is 1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate.

Molecular Properties

Compound Name1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate
PubChem CID4283296
Molecular FormulaC46H38IN3O11
Molecular Weight935.72 g/mol
Exact Mass935.16
IUPAC Name1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate
SMILESC=CCOC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(OCCO)cc2)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(I)cc12
InChIInChI=1S/C46H38IN3O11/c1-2-24-59-42(52)37-39-43(53)61-40(30-11-7-4-8-12-30)38(29-9-5-3-6-10-29)49(39)41(31-15-20-34(21-16-31)58-25-23-51)46(37)35-26-32(47)17-22-36(35)48(44(46)54)45(55)60-27-28-13-18-33(19-14-28)50(56)57/h2-22,26,37-41,51H,1,23-25,27H2
InChIKeyUECRMIQMOZFDIE-UHFFFAOYSA-N
XLogP7.30
TPSA175.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.72
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate?
The IUPAC name of 1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate (CID 4283296) is 1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate.
What is the SMILES notation for 1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate?
The canonical SMILES for 1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate is C=CCOC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(OCCO)cc2)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(I)cc12.
What is the InChIKey of 1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate?
The InChIKey is UECRMIQMOZFDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38IN3O11/c1-2-24-59-42(52)37-39-43(53)61-40(30-11-7-4-8-12-30)38(29-9-5-3-6-10-29)49(39)41(31-15-20-34(21-16-31)58-25-23-51)46(37)35-26-32(47)17-22-36(35)48(44(46)54)45(55)60-27-28-13-18-33(19-14-28)50(56)57/h2-22,26,37-41,51H,1,23-25,27H2.
What are the key properties of 1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate?
1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate has a molecular weight of 935.72 g/mol, XLogP of 7.30, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-[(4-nitrophenyl)methyl] 8-O-prop-2-enyl 6-[4-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate is sourced from PubChem (CID 4283296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).