7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one

C20H18BrClO3 — CID 23826738

IUPAC7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
SMILESCCCCc1cc(=O)oc2cc(OCc3ccc(Br)cc3)c(Cl)cc12
InChIInChI=1S/C20H18BrClO3/c1-2-3-4-14-9-20(23)25-18-11-19(17(22)10-16(14)18)24-12-13-5-7-15(21)8-6-13/h5-11H,2-4,12H2,1H3
InChIKeySJVDMTLZZZZIRD-UHFFFAOYSA-N
MW421.72 g/mol
LogP6.13
Rot. Bonds6

About 7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one

7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one (PubChem CID 23826738) has the molecular formula C20H18BrClO3 and a molecular weight of 421.72 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one.

Molecular Properties

Compound Name7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
PubChem CID23826738
Molecular FormulaC20H18BrClO3
Molecular Weight421.72 g/mol
Exact Mass420.01
IUPAC Name7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
SMILESCCCCc1cc(=O)oc2cc(OCc3ccc(Br)cc3)c(Cl)cc12
InChIInChI=1S/C20H18BrClO3/c1-2-3-4-14-9-20(23)25-18-11-19(17(22)10-16(14)18)24-12-13-5-7-15(21)8-6-13/h5-11H,2-4,12H2,1H3
InChIKeySJVDMTLZZZZIRD-UHFFFAOYSA-N
XLogP6.13
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.72
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
CID 23969072
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
CID 23911560
7-[(4-bromophenyl)methoxy]-4-propylchromen-2-one
CID 22310572
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate
CID 2293295
7-bromo-4-pentylchromen-2-one
CID 87859021
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
CID 3501039
4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 2173891
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one?
The IUPAC name of 7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one (CID 23826738) is 7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one.
What is the SMILES notation for 7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one?
The canonical SMILES for 7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one is CCCCc1cc(=O)oc2cc(OCc3ccc(Br)cc3)c(Cl)cc12.
What is the InChIKey of 7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one?
The InChIKey is SJVDMTLZZZZIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClO3/c1-2-3-4-14-9-20(23)25-18-11-19(17(22)10-16(14)18)24-12-13-5-7-15(21)8-6-13/h5-11H,2-4,12H2,1H3.
What are the key properties of 7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one?
7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one has a molecular weight of 421.72 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one is sourced from PubChem (CID 23826738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).