8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one

C45H47IO9 — CID 88602141

IUPAC8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one
SMILESC=CC(C)(C)Oc1ccc2c(C)cc(=O)oc2c1I.CCCCCC#CCOc1ccc2ccc(=O)oc2c1.CCCOc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C17H18O3.C15H15IO3.C13H14O3/c1-2-3-4-5-6-7-12-19-15-10-8-14-9-11-17(18)20-16(14)13-15;1-5-15(3,4)19-11-7-6-10-9(2)8-12(17)18-14(10)13(11)16;1-3-6-15-10-4-5-11-9(2)7-13(14)16-12(11)8-10/h8-11,13H,2-5,12H2,1H3;5-8H,1H2,2-4H3;4-5,7-8H,3,6H2,1-2H3
InChIKeyLKGVCHQYESKNGD-UHFFFAOYSA-N
MW858.77 g/mol
LogP10.70
Rot. Bonds11

About 8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one

8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one (PubChem CID 88602141) has the molecular formula C45H47IO9 and a molecular weight of 858.77 g/mol. Its IUPAC name is 8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one.

Molecular Properties

Compound Name8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one
PubChem CID88602141
Molecular FormulaC45H47IO9
Molecular Weight858.77 g/mol
Exact Mass858.23
IUPAC Name8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one
SMILESC=CC(C)(C)Oc1ccc2c(C)cc(=O)oc2c1I.CCCCCC#CCOc1ccc2ccc(=O)oc2c1.CCCOc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C17H18O3.C15H15IO3.C13H14O3/c1-2-3-4-5-6-7-12-19-15-10-8-14-9-11-17(18)20-16(14)13-15;1-5-15(3,4)19-11-7-6-10-9(2)8-12(17)18-14(10)13(11)16;1-3-6-15-10-4-5-11-9(2)7-13(14)16-12(11)8-10/h8-11,13H,2-5,12H2,1H3;5-8H,1H2,2-4H3;4-5,7-8H,3,6H2,1-2H3
InChIKeyLKGVCHQYESKNGD-UHFFFAOYSA-N
XLogP10.70
TPSA118.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.77
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-iodo-4-methyl-7-propoxychromen-2-one
CID 2209642
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
CID 60673473
6-butoxy-4-methylchromen-2-one
CID 91726871
3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
CID 166523791
6-decoxy-4-methylchromen-2-one
CID 3818631
7-[4-(diethylamino)but-2-ynoxy]chromen-2-one
CID 11380602
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
4-amino-7-butoxychromen-2-one
CID 175494716
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
6-hydroxy-7-(2-methylbut-3-en-2-yloxy)chromen-2-one
CID 71318720
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228

Frequently Asked Questions

What is the IUPAC name of 8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one?
The IUPAC name of 8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one (CID 88602141) is 8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one.
What is the SMILES notation for 8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one?
The canonical SMILES for 8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one is C=CC(C)(C)Oc1ccc2c(C)cc(=O)oc2c1I.CCCCCC#CCOc1ccc2ccc(=O)oc2c1.CCCOc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one?
The InChIKey is LKGVCHQYESKNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3.C15H15IO3.C13H14O3/c1-2-3-4-5-6-7-12-19-15-10-8-14-9-11-17(18)20-16(14)13-15;1-5-15(3,4)19-11-7-6-10-9(2)8-12(17)18-14(10)13(11)16;1-3-6-15-10-4-5-11-9(2)7-13(14)16-12(11)8-10/h8-11,13H,2-5,12H2,1H3;5-8H,1H2,2-4H3;4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one?
8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one has a molecular weight of 858.77 g/mol, XLogP of 10.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one is sourced from PubChem (CID 88602141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).