methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate

C35H36I2N2O10 — CID 123986052

IUPACmethyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1I)OC(C)(C)C(=O)C2.COC(=O)c1cc2c(cc1I)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H23IN2O6.C13H13IO4/c1-22(2)20(27)25(10-9-24-21(28)30-13-14-7-5-4-6-8-14)17-11-15(19(26)29-3)16(23)12-18(17)31-22;1-13(2)11(15)5-7-4-8(12(16)17-3)9(14)6-10(7)18-13/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,28);4,6H,5H2,1-3H3
InChIKeyXKZPPNRCAZMPHZ-UHFFFAOYSA-N
MW898.48 g/mol
LogP5.87
Rot. Bonds7

About methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate

methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate (PubChem CID 123986052) has the molecular formula C35H36I2N2O10 and a molecular weight of 898.48 g/mol. Its IUPAC name is methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate
PubChem CID123986052
Molecular FormulaC35H36I2N2O10
Molecular Weight898.48 g/mol
Exact Mass898.05
IUPAC Namemethyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1I)OC(C)(C)C(=O)C2.COC(=O)c1cc2c(cc1I)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H23IN2O6.C13H13IO4/c1-22(2)20(27)25(10-9-24-21(28)30-13-14-7-5-4-6-8-14)17-11-15(19(26)29-3)16(23)12-18(17)31-22;1-13(2)11(15)5-7-4-8(12(16)17-3)9(14)6-10(7)18-13/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,28);4,6H,5H2,1-3H3
InChIKeyXKZPPNRCAZMPHZ-UHFFFAOYSA-N
XLogP5.87
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.48
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate
CID 123860804
[7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate
CID 174609105
methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate
CID 58376164
methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate
CID 58376046
(3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid
CID 67333024
[6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate
CID 175266176
methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate
CID 67331335
benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate
CID 22159343
(3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67332951
benzyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;methyl (2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-7-(trifluoromethyl)-4H-chromene-6-carboxylate
CID 158251713
methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58375816
benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222917

Frequently Asked Questions

What is the IUPAC name of methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate (CID 123986052) is methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate is COC(=O)c1cc2c(cc1I)OC(C)(C)C(=O)C2.COC(=O)c1cc2c(cc1I)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate?
The InChIKey is XKZPPNRCAZMPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN2O6.C13H13IO4/c1-22(2)20(27)25(10-9-24-21(28)30-13-14-7-5-4-6-8-14)17-11-15(19(26)29-3)16(23)12-18(17)31-22;1-13(2)11(15)5-7-4-8(12(16)17-3)9(14)6-10(7)18-13/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,28);4,6H,5H2,1-3H3.
What are the key properties of methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate?
methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate has a molecular weight of 898.48 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 123986052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).