4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile

C18H11BrClNO4 — CID 10159148

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(=O)oc3cc(Cl)ccc23)cc(Br)c1OC
InChIInChI=1S/C18H11BrClNO4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(20)7-14(11)25-18(22)12(16)8-21/h3-7H,1-2H3
InChIKeyLVGHRVBTOCQOFU-UHFFFAOYSA-N
MW420.65 g/mol
LogP4.76
Rot. Bonds3

About 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile

4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile (PubChem CID 10159148) has the molecular formula C18H11BrClNO4 and a molecular weight of 420.65 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile
PubChem CID10159148
Molecular FormulaC18H11BrClNO4
Molecular Weight420.65 g/mol
Exact Mass418.96
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(=O)oc3cc(Cl)ccc23)cc(Br)c1OC
InChIInChI=1S/C18H11BrClNO4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(20)7-14(11)25-18(22)12(16)8-21/h3-7H,1-2H3
InChIKeyLVGHRVBTOCQOFU-UHFFFAOYSA-N
XLogP4.76
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-(3-bromo-4,5-dimethoxy-phenyl)-7-chloro-3-cyano-4H-chromene
CID 9823536
3-Cyano-7-methoxy-4-(3-bromo-4,5-dimethoxyphenyl)-2-oxo-2H-chromene
CID 10136636
(3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one
CID 1362323
3-[3-Bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3292344
3-[3-Bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4411018
(2-Bromo-4-cyano-6-ethoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate
CID 16287602
(2-Bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate
CID 55555593
(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124390761
(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124399488
(Z)-3-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 125590397
(Z)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 125590999
(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 125591010

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile (CID 10159148) is 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile is COc1cc(-c2c(C#N)c(=O)oc3cc(Cl)ccc23)cc(Br)c1OC.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile?
The InChIKey is LVGHRVBTOCQOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClNO4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(20)7-14(11)25-18(22)12(16)8-21/h3-7H,1-2H3.
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile?
4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile has a molecular weight of 420.65 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 10159148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).