[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate

C19H14BrClO4 — CID 146460592

IUPAC[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate
SMILESCCC(=O)Oc1cc(Br)c(C)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C19H14BrClO4/c1-3-18(23)24-16-8-13(20)10(2)7-12(16)17-9-15(22)11-5-4-6-14(21)19(11)25-17/h4-9H,3H2,1-2H3
InChIKeyMGCCLBGONULBRI-UHFFFAOYSA-N
MW421.67 g/mol
LogP5.50
Rot. Bonds3

About [5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate

[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate (PubChem CID 146460592) has the molecular formula C19H14BrClO4 and a molecular weight of 421.67 g/mol. Its IUPAC name is [5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate.

Molecular Properties

Compound Name[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate
PubChem CID146460592
Molecular FormulaC19H14BrClO4
Molecular Weight421.67 g/mol
Exact Mass419.98
IUPAC Name[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate
SMILESCCC(=O)Oc1cc(Br)c(C)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C19H14BrClO4/c1-3-18(23)24-16-8-13(20)10(2)7-12(16)17-9-15(22)11-5-4-6-14(21)19(11)25-17/h4-9H,3H2,1-2H3
InChIKeyMGCCLBGONULBRI-UHFFFAOYSA-N
XLogP5.50
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate
CID 156786029
2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one
CID 146460165
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
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
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
CID 154647312
8-chloro-2-(2-hydroxy-5-methylphenyl)chromen-4-one
CID 146460462
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid
CID 174198648
ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
CID 164987796
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335
2-(4-bromophenyl)-8-chlorochromen-4-one
CID 164809854

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate?
The IUPAC name of [5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate (CID 146460592) is [5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate.
What is the SMILES notation for [5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate?
The canonical SMILES for [5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate is CCC(=O)Oc1cc(Br)c(C)cc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of [5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate?
The InChIKey is MGCCLBGONULBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClO4/c1-3-18(23)24-16-8-13(20)10(2)7-12(16)17-9-15(22)11-5-4-6-14(21)19(11)25-17/h4-9H,3H2,1-2H3.
What are the key properties of [5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate?
[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate has a molecular weight of 421.67 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate is sourced from PubChem (CID 146460592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).