2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride

C13H9ClO4 — CID 167142962

IUPAC2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride
SMILESC=C(COc1ccc2ccc(=O)oc2c1)C(=O)Cl
InChIInChI=1S/C13H9ClO4/c1-8(13(14)16)7-17-10-4-2-9-3-5-12(15)18-11(9)6-10/h2-6H,1,7H2
InChIKeySQTCXWXFWVQMJK-UHFFFAOYSA-N
MW264.66 g/mol
LogP2.49
Rot. Bonds4

About 2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride

2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride (PubChem CID 167142962) has the molecular formula C13H9ClO4 and a molecular weight of 264.66 g/mol. Its IUPAC name is 2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride
PubChem CID167142962
Molecular FormulaC13H9ClO4
Molecular Weight264.66 g/mol
Exact Mass264.02
IUPAC Name2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride
SMILESC=C(COc1ccc2ccc(=O)oc2c1)C(=O)Cl
InChIInChI=1S/C13H9ClO4/c1-8(13(14)16)7-17-10-4-2-9-3-5-12(15)18-11(9)6-10/h2-6H,1,7H2
InChIKeySQTCXWXFWVQMJK-UHFFFAOYSA-N
XLogP2.49
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.66
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841
dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate
CID 139081078
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 2292760
2-(2-oxochromen-7-yl)oxy-N-(2,4,5-trichlorophenyl)acetamide
CID 7233726
6-(2-oxopropoxy)chromen-2-one
CID 58420964
2-(2-oxochromen-7-yl)oxy-N-(2,4,6-trichlorophenyl)acetamide
CID 7233718
4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid
CID 59211340
7-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]chromen-2-one
CID 7565097
N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
7-(2-aminoethoxy)chromen-2-one
CID 82506816

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride?
The IUPAC name of 2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride (CID 167142962) is 2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride.
What is the SMILES notation for 2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride?
The canonical SMILES for 2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride is C=C(COc1ccc2ccc(=O)oc2c1)C(=O)Cl.
What is the InChIKey of 2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride?
The InChIKey is SQTCXWXFWVQMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO4/c1-8(13(14)16)7-17-10-4-2-9-3-5-12(15)18-11(9)6-10/h2-6H,1,7H2.
What are the key properties of 2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride?
2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride has a molecular weight of 264.66 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride is sourced from PubChem (CID 167142962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).