1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate

C34H46Br2O8 — CID 157342175

IUPAC1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate
SMILESBrCc1ccccc1CBr.CCOC(=O)C1(C(=O)OC(C)(C)C)Cc2ccccc2C1.CCOC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H22O4.C9H16O4.C8H8Br2/c1-5-20-14(18)17(15(19)21-16(2,3)4)10-12-8-6-7-9-13(12)11-17;1-5-12-7(10)6-8(11)13-9(2,3)4;9-5-7-3-1-2-4-8(7)6-10/h6-9H,5,10-11H2,1-4H3;5-6H2,1-4H3;1-4H,5-6H2
InChIKeyBGNHORPNSFJEDY-UHFFFAOYSA-N
MW742.54 g/mol
LogP7.43
Rot. Bonds8

About 1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate

1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate (PubChem CID 157342175) has the molecular formula C34H46Br2O8 and a molecular weight of 742.54 g/mol. Its IUPAC name is 1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate.

Molecular Properties

Compound Name1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate
PubChem CID157342175
Molecular FormulaC34H46Br2O8
Molecular Weight742.54 g/mol
Exact Mass740.16
IUPAC Name1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate
SMILESBrCc1ccccc1CBr.CCOC(=O)C1(C(=O)OC(C)(C)C)Cc2ccccc2C1.CCOC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H22O4.C9H16O4.C8H8Br2/c1-5-20-14(18)17(15(19)21-16(2,3)4)10-12-8-6-7-9-13(12)11-17;1-5-12-7(10)6-8(11)13-9(2,3)4;9-5-7-3-1-2-4-8(7)6-10/h6-9H,5,10-11H2,1-4H3;5-6H2,1-4H3;1-4H,5-6H2
InChIKeyBGNHORPNSFJEDY-UHFFFAOYSA-N
XLogP7.43
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.54
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate?
The IUPAC name of 1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate (CID 157342175) is 1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate.
What is the SMILES notation for 1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate?
The canonical SMILES for 1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate is BrCc1ccccc1CBr.CCOC(=O)C1(C(=O)OC(C)(C)C)Cc2ccccc2C1.CCOC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of 1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate?
The InChIKey is BGNHORPNSFJEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4.C9H16O4.C8H8Br2/c1-5-20-14(18)17(15(19)21-16(2,3)4)10-12-8-6-7-9-13(12)11-17;1-5-12-7(10)6-8(11)13-9(2,3)4;9-5-7-3-1-2-4-8(7)6-10/h6-9H,5,10-11H2,1-4H3;5-6H2,1-4H3;1-4H,5-6H2.
What are the key properties of 1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate?
1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate has a molecular weight of 742.54 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(bromomethyl)benzene;2-O'-tert-butyl 2-O-ethyl 1,3-dihydroindene-2,2-dicarboxylate;3-O-tert-butyl 1-O-ethyl propanedioate is sourced from PubChem (CID 157342175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).