(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate

C19H15ClO4 — CID 129041695

IUPAC(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)c1
InChIInChI=1S/C19H15ClO4/c1-11-5-12(2)7-15(6-11)23-18(21)16-9-14-8-13(10-20)3-4-17(14)24-19(16)22/h3-9H,10H2,1-2H3
InChIKeyILRMXNRGDYPRSJ-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.37
Rot. Bonds3

About (3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate

(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate (PubChem CID 129041695) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
PubChem CID129041695
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)c1
InChIInChI=1S/C19H15ClO4/c1-11-5-12(2)7-15(6-11)23-18(21)16-9-14-8-13(10-20)3-4-17(14)24-19(16)22/h3-9H,10H2,1-2H3
InChIKeyILRMXNRGDYPRSJ-UHFFFAOYSA-N
XLogP4.37
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847
(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 71502871
[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
CID 170567465
S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate
CID 18681666
tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate
CID 170567446
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate
CID 10829157
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
CID 163670495
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride
CID 25189281
tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 170567471

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate (CID 129041695) is (3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate is Cc1cc(C)cc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)c1.
What is the InChIKey of (3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The InChIKey is ILRMXNRGDYPRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-11-5-12(2)7-15(6-11)23-18(21)16-9-14-8-13(10-20)3-4-17(14)24-19(16)22/h3-9H,10H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 129041695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).