4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride

C16H8Cl2O3 — CID 91688771

IUPAC4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride
SMILESO=C(Cl)c1ccc(Cl)c(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C16H8Cl2O3/c17-13-6-5-10(15(18)19)8-11(13)12-7-9-3-1-2-4-14(9)21-16(12)20/h1-8H
InChIKeyBGNPMZCVKDYKRW-UHFFFAOYSA-N
MW319.14 g/mol
LogP4.49
Rot. Bonds2

About 4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride

4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride (PubChem CID 91688771) has the molecular formula C16H8Cl2O3 and a molecular weight of 319.14 g/mol. Its IUPAC name is 4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride.

Molecular Properties

Compound Name4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride
PubChem CID91688771
Molecular FormulaC16H8Cl2O3
Molecular Weight319.14 g/mol
Exact Mass317.99
IUPAC Name4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride
SMILESO=C(Cl)c1ccc(Cl)c(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C16H8Cl2O3/c17-13-6-5-10(15(18)19)8-11(13)12-7-9-3-1-2-4-14(9)21-16(12)20/h1-8H
InChIKeyBGNPMZCVKDYKRW-UHFFFAOYSA-N
XLogP4.49
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate
CID 91688827
methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate
CID 91688788
4-(2-oxochromen-3-yl)benzoate
CID 4249737
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
CID 4695361
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3356833
3,5-dichloro-2-(2-oxochromen-3-yl)benzamide
CID 91688749
cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate
CID 91688807
N-(2-chloro-4-iodophenyl)-4-(2-oxochromen-3-yl)benzamide
CID 3978077
2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3915161
4-chloro-3-[2-(trifluoromethyl)phenyl]benzoyl chloride
CID 134630869
4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 5026512

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride?
The IUPAC name of 4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride (CID 91688771) is 4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride.
What is the SMILES notation for 4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride?
The canonical SMILES for 4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride is O=C(Cl)c1ccc(Cl)c(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride?
The InChIKey is BGNPMZCVKDYKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2O3/c17-13-6-5-10(15(18)19)8-11(13)12-7-9-3-1-2-4-14(9)21-16(12)20/h1-8H.
What are the key properties of 4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride?
4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride has a molecular weight of 319.14 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-oxochromen-3-yl)benzoyl chloride is sourced from PubChem (CID 91688771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).