3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one

C20H16ClNO3 — CID 639088

IUPAC3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one
SMILESCN(C)/C=C/c1oc2ccc(Cl)cc2c(=O)c1C(=O)c1ccccc1
InChIInChI=1S/C20H16ClNO3/c1-22(2)11-10-17-18(19(23)13-6-4-3-5-7-13)20(24)15-12-14(21)8-9-16(15)25-17/h3-12H,1-2H3/b11-10+
InChIKeyMGMNBGYXNGDTPU-ZHACJKMWSA-N
MW353.81 g/mol
LogP4.21
Rot. Bonds4

About 3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one

3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one (PubChem CID 639088) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one.

Molecular Properties

Compound Name3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one
PubChem CID639088
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one
SMILESCN(C)/C=C/c1oc2ccc(Cl)cc2c(=O)c1C(=O)c1ccccc1
InChIInChI=1S/C20H16ClNO3/c1-22(2)11-10-17-18(19(23)13-6-4-3-5-7-13)20(24)15-12-14(21)8-9-16(15)25-17/h3-12H,1-2H3/b11-10+
InChIKeyMGMNBGYXNGDTPU-ZHACJKMWSA-N
XLogP4.21
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one?
The IUPAC name of 3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one (CID 639088) is 3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one.
What is the SMILES notation for 3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one?
The canonical SMILES for 3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one is CN(C)/C=C/c1oc2ccc(Cl)cc2c(=O)c1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one?
The InChIKey is MGMNBGYXNGDTPU-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-22(2)11-10-17-18(19(23)13-6-4-3-5-7-13)20(24)15-12-14(21)8-9-16(15)25-17/h3-12H,1-2H3/b11-10+.
What are the key properties of 3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one?
3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one has a molecular weight of 353.81 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one is sourced from PubChem (CID 639088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).