6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid)

C34H44BrNO12 — CID 161414040

IUPAC6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid)
SMILESCOCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1Br.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C26H32BrNO4.2C4H6O4/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;2*5-3(6)1-2-4(7)8/h2-5,17-18,20H,6-16H2,1H3;2*1-2H2,(H,5,6)(H,7,8)
InChIKeyVVVOFGZELOEOPN-UHFFFAOYSA-N
MW738.62 g/mol
LogP4.81
Rot. Bonds15

About 6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid)

6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid) (PubChem CID 161414040) has the molecular formula C34H44BrNO12 and a molecular weight of 738.62 g/mol. Its IUPAC name is 6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid).

Molecular Properties

Compound Name6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid)
PubChem CID161414040
Molecular FormulaC34H44BrNO12
Molecular Weight738.62 g/mol
Exact Mass737.20
IUPAC Name6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid)
SMILESCOCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1Br.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C26H32BrNO4.2C4H6O4/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;2*5-3(6)1-2-4(7)8/h2-5,17-18,20H,6-16H2,1H3;2*1-2H2,(H,5,6)(H,7,8)
InChIKeyVVVOFGZELOEOPN-UHFFFAOYSA-N
XLogP4.81
TPSA197.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.62
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone
CID 143844113
[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174672498
6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one
CID 50914391
7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 174672494
4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid
CID 66999625
2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride
CID 161279267
4-(1-bromoethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 106838375
6-butyl-2,3-dihydrochromen-4-one
CID 66595033
7-bromo-6-methoxy-2,3-dihydrochromen-4-one
CID 84708948
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide
CID 22675360
4-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 65445385

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid)?
The IUPAC name of 6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid) (CID 161414040) is 6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid).
What is the SMILES notation for 6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid)?
The canonical SMILES for 6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid) is COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1Br.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of 6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid)?
The InChIKey is VVVOFGZELOEOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrNO4.2C4H6O4/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;2*5-3(6)1-2-4(7)8/h2-5,17-18,20H,6-16H2,1H3;2*1-2H2,(H,5,6)(H,7,8).
What are the key properties of 6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid)?
6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid) has a molecular weight of 738.62 g/mol, XLogP of 4.81, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid) is sourced from PubChem (CID 161414040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).