2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one

C18H15BrClNO3 — CID 151649814

IUPAC2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
SMILESNCCCOc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C18H15BrClNO3/c19-11-5-6-13(16(9-11)23-8-2-7-21)17-10-15(22)12-3-1-4-14(20)18(12)24-17/h1,3-6,9-10H,2,7-8,21H2
InChIKeyQUGXLSSXMZFFAQ-UHFFFAOYSA-N
MW408.68 g/mol
LogP4.60
Rot. Bonds5

About 2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one

2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one (PubChem CID 151649814) has the molecular formula C18H15BrClNO3 and a molecular weight of 408.68 g/mol. Its IUPAC name is 2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one.

Molecular Properties

Compound Name2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
PubChem CID151649814
Molecular FormulaC18H15BrClNO3
Molecular Weight408.68 g/mol
Exact Mass406.99
IUPAC Name2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
SMILESNCCCOc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C18H15BrClNO3/c19-11-5-6-13(16(9-11)23-8-2-7-21)17-10-15(22)12-3-1-4-14(20)18(12)24-17/h1,3-6,9-10H,2,7-8,21H2
InChIKeyQUGXLSSXMZFFAQ-UHFFFAOYSA-N
XLogP4.60
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335
2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one
CID 154647340
2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one
CID 151521382
2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
CID 175908638
(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 154928289
4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
CID 150752742
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
CID 146460142
1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 154928278
2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide
CID 150660764
cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
CID 156768029

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one?
The IUPAC name of 2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one (CID 151649814) is 2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one.
What is the SMILES notation for 2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one?
The canonical SMILES for 2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one is NCCCOc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one?
The InChIKey is QUGXLSSXMZFFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClNO3/c19-11-5-6-13(16(9-11)23-8-2-7-21)17-10-15(22)12-3-1-4-14(20)18(12)24-17/h1,3-6,9-10H,2,7-8,21H2.
What are the key properties of 2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one?
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one has a molecular weight of 408.68 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one is sourced from PubChem (CID 151649814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).