2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate

C35H32N2O5 — CID 10940703

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(CN2c3ccccc3C(C)(C)C23C=Nc2c(ccc4ccccc24)O3)cc1
InChIInChI=1S/C35H32N2O5/c1-23(2)32(38)40-19-20-41-33(39)26-15-13-24(14-16-26)21-37-29-12-8-7-11-28(29)34(3,4)35(37)22-36-31-27-10-6-5-9-25(27)17-18-30(31)42-35/h5-18,22H,1,19-21H2,2-4H3
InChIKeyLVLYSSCVXXQYEI-UHFFFAOYSA-N
MW560.65 g/mol
LogP6.90
Rot. Bonds7

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate (PubChem CID 10940703) has the molecular formula C35H32N2O5 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate
PubChem CID10940703
Molecular FormulaC35H32N2O5
Molecular Weight560.65 g/mol
Exact Mass560.23
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(CN2c3ccccc3C(C)(C)C23C=Nc2c(ccc4ccccc24)O3)cc1
InChIInChI=1S/C35H32N2O5/c1-23(2)32(38)40-19-20-41-33(39)26-15-13-24(14-16-26)21-37-29-12-8-7-11-28(29)34(3,4)35(37)22-36-31-27-10-6-5-9-25(27)17-18-30(31)42-35/h5-18,22H,1,19-21H2,2-4H3
InChIKeyLVLYSSCVXXQYEI-UHFFFAOYSA-N
XLogP6.90
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate (CID 10940703) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(CN2c3ccccc3C(C)(C)C23C=Nc2c(ccc4ccccc24)O3)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate?
The InChIKey is LVLYSSCVXXQYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O5/c1-23(2)32(38)40-19-20-41-33(39)26-15-13-24(14-16-26)21-37-29-12-8-7-11-28(29)34(3,4)35(37)22-36-31-27-10-6-5-9-25(27)17-18-30(31)42-35/h5-18,22H,1,19-21H2,2-4H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate has a molecular weight of 560.65 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate is sourced from PubChem (CID 10940703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).