methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate

C27H23Br2NO7 — CID 67076495

IUPACmethyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(Br)c2)Cc2ccccc2C1OC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C27H23Br2NO7/c1-34-21-10-8-15(12-19(21)28)24(31)30-27(26(33)36-3)14-17-6-4-5-7-18(17)23(27)37-25(32)16-9-11-22(35-2)20(29)13-16/h4-13,23H,14H2,1-3H3,(H,30,31)
InChIKeyKEHYWORZYQYGCF-UHFFFAOYSA-N
MW633.29 g/mol
LogP5.02
Rot. Bonds7

About methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate

methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate (PubChem CID 67076495) has the molecular formula C27H23Br2NO7 and a molecular weight of 633.29 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate
PubChem CID67076495
Molecular FormulaC27H23Br2NO7
Molecular Weight633.29 g/mol
Exact Mass630.98
IUPAC Namemethyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(Br)c2)Cc2ccccc2C1OC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C27H23Br2NO7/c1-34-21-10-8-15(12-19(21)28)24(31)30-27(26(33)36-3)14-17-6-4-5-7-18(17)23(27)37-25(32)16-9-11-22(35-2)20(29)13-16/h4-13,23H,14H2,1-3H3,(H,30,31)
InChIKeyKEHYWORZYQYGCF-UHFFFAOYSA-N
XLogP5.02
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.29
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate?
The IUPAC name of methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate (CID 67076495) is methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate is COC(=O)C1(NC(=O)c2ccc(OC)c(Br)c2)Cc2ccccc2C1OC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate?
The InChIKey is KEHYWORZYQYGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2NO7/c1-34-21-10-8-15(12-19(21)28)24(31)30-27(26(33)36-3)14-17-6-4-5-7-18(17)23(27)37-25(32)16-9-11-22(35-2)20(29)13-16/h4-13,23H,14H2,1-3H3,(H,30,31).
What are the key properties of methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate?
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate has a molecular weight of 633.29 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1-(3-bromo-4-methoxybenzoyl)oxy-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 67076495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).