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

C19H17BrClNO4 — CID 154647340

IUPAC2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one
SMILESCOc1c(-c2cc(=O)c3cccc(Cl)c3o2)ccc(Br)c1OCCCN
InChIInChI=1S/C19H17BrClNO4/c1-24-18-12(6-7-13(20)19(18)25-9-3-8-22)16-10-15(23)11-4-2-5-14(21)17(11)26-16/h2,4-7,10H,3,8-9,22H2,1H3
InChIKeyYUGQYOCSOBTDNI-UHFFFAOYSA-N
MW438.71 g/mol
LogP4.61
Rot. Bonds6

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

2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one (PubChem CID 154647340) has the molecular formula C19H17BrClNO4 and a molecular weight of 438.71 g/mol. Its IUPAC name is 2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one.

Molecular Properties

Compound Name2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one
PubChem CID154647340
Molecular FormulaC19H17BrClNO4
Molecular Weight438.71 g/mol
Exact Mass437.00
IUPAC Name2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one
SMILESCOc1c(-c2cc(=O)c3cccc(Cl)c3o2)ccc(Br)c1OCCCN
InChIInChI=1S/C19H17BrClNO4/c1-24-18-12(6-7-13(20)19(18)25-9-3-8-22)16-10-15(23)11-4-2-5-14(21)17(11)26-16/h2,4-7,10H,3,8-9,22H2,1H3
InChIKeyYUGQYOCSOBTDNI-UHFFFAOYSA-N
XLogP4.61
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.71
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 154647348
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
CID 165062483
2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
CID 154647338
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate
CID 156786029
3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid
CID 154647337
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335
[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate
CID 146460592
2-(4-bromophenyl)-8-chlorochromen-4-one
CID 164809854
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one?
The IUPAC name of 2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one (CID 154647340) is 2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one.
What is the SMILES notation for 2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one?
The canonical SMILES for 2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one is COc1c(-c2cc(=O)c3cccc(Cl)c3o2)ccc(Br)c1OCCCN.
What is the InChIKey of 2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one?
The InChIKey is YUGQYOCSOBTDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO4/c1-24-18-12(6-7-13(20)19(18)25-9-3-8-22)16-10-15(23)11-4-2-5-14(21)17(11)26-16/h2,4-7,10H,3,8-9,22H2,1H3.
What are the key properties of 2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one?
2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one has a molecular weight of 438.71 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one is sourced from PubChem (CID 154647340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).