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

C19H14BrNO5 — CID 10136636

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile
SMILESCOc1ccc2c(-c3cc(Br)c(OC)c(OC)c3)c(C#N)c(=O)oc2c1
InChIInChI=1S/C19H14BrNO5/c1-23-11-4-5-12-15(8-11)26-19(22)13(9-21)17(12)10-6-14(20)18(25-3)16(7-10)24-2/h4-8H,1-3H3
InChIKeyHIUGBDQVCDGUIB-UHFFFAOYSA-N
MW416.23 g/mol
LogP4.12
Rot. Bonds4

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

4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile (PubChem CID 10136636) has the molecular formula C19H14BrNO5 and a molecular weight of 416.23 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile
PubChem CID10136636
Molecular FormulaC19H14BrNO5
Molecular Weight416.23 g/mol
Exact Mass415.01
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile
SMILESCOc1ccc2c(-c3cc(Br)c(OC)c(OC)c3)c(C#N)c(=O)oc2c1
InChIInChI=1S/C19H14BrNO5/c1-23-11-4-5-12-15(8-11)26-19(22)13(9-21)17(12)10-6-14(20)18(25-3)16(7-10)24-2/h4-8H,1-3H3
InChIKeyHIUGBDQVCDGUIB-UHFFFAOYSA-N
XLogP4.12
TPSA81.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Cyano-4-(3-methoxy-phenyl)-7-methoxy-2-oxo-2H-chromene
CID 9836196
3-Cyano-7-methoxy-4-(3,5-dimethoxyphenyl)-2-oxo-2H-chromene
CID 9884225
2-amino-3-cyano-7-ethoxy-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene
CID 22395319
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 22395350
8-bromo-7-methoxy-4-(3,4,5-trimethoxyphenyl)-2H-chromene
CID 57379431
(Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 71460386
7-[(4-Bromophenyl)methoxy]-4-methyl-2-oxo-chromene-3-carbonitrile
CID 134816641
7-[(2-Bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile
CID 137643291
4-(3-Bromo-4,5-dimethoxyphenyl)-7-chloro-2-oxochromene-3-carbonitrile
CID 10159148
8-Bromo-6-methyl-3-(3'',4'',5''-trimethoxyphenyl)coumarin
CID 49864508
prop-2-enyl (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 8314136
4-[(7-Bromo-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
CID 45653295

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile (CID 10136636) is 4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile is COc1ccc2c(-c3cc(Br)c(OC)c(OC)c3)c(C#N)c(=O)oc2c1.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile?
The InChIKey is HIUGBDQVCDGUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO5/c1-23-11-4-5-12-15(8-11)26-19(22)13(9-21)17(12)10-6-14(20)18(25-3)16(7-10)24-2/h4-8H,1-3H3.
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile?
4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile has a molecular weight of 416.23 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 10136636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).