3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one

C16H19BrO3 — CID 15128466

IUPAC3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one
SMILESCCCCCc1cc(O)c2cc(CCBr)c(=O)oc2c1
InChIInChI=1S/C16H19BrO3/c1-2-3-4-5-11-8-14(18)13-10-12(6-7-17)16(19)20-15(13)9-11/h8-10,18H,2-7H2,1H3
InChIKeyHITCWPNWWXPTGN-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.17
Rot. Bonds6

About 3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one

3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one (PubChem CID 15128466) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one.

Molecular Properties

Compound Name3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one
PubChem CID15128466
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one
SMILESCCCCCc1cc(O)c2cc(CCBr)c(=O)oc2c1
InChIInChI=1S/C16H19BrO3/c1-2-3-4-5-11-8-14(18)13-10-12(6-7-17)16(19)20-15(13)9-11/h8-10,18H,2-7H2,1H3
InChIKeyHITCWPNWWXPTGN-UHFFFAOYSA-N
XLogP4.17
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one
CID 71682950
3-benzyl-5-methoxy-7-pentylchromen-2-one
CID 70677805
5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one
CID 164626287
2-butyl-5-pentadecylphenol
CID 175271686
2-ethyl-5-nonylphenol
CID 54394722
5-hexylbenzene-1,2,3-triol
CID 54026211
5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one
CID 163410444
2-butylbenzo[f]chromen-3-one
CID 162410575
2,6-diethyl-4-pentylphenol
CID 66879488
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
2-benzyl-5-pentadecylphenol
CID 10938093
8-butyl-3-hydroxybenzo[c]chromen-6-one
CID 167552509

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one?
The IUPAC name of 3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one (CID 15128466) is 3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one.
What is the SMILES notation for 3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one?
The canonical SMILES for 3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one is CCCCCc1cc(O)c2cc(CCBr)c(=O)oc2c1.
What is the InChIKey of 3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one?
The InChIKey is HITCWPNWWXPTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-2-3-4-5-11-8-14(18)13-10-12(6-7-17)16(19)20-15(13)9-11/h8-10,18H,2-7H2,1H3.
What are the key properties of 3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one?
3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one has a molecular weight of 339.23 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one is sourced from PubChem (CID 15128466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).