ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate

C19H15ClO4 — CID 134867911

IUPACethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(-c3ccccc3)c(Cl)cc2c1=O
InChIInChI=1S/C19H15ClO4/c1-3-23-19(22)17-11(2)24-16-10-13(12-7-5-4-6-8-12)15(20)9-14(16)18(17)21/h4-10H,3H2,1-2H3
InChIKeySNXVHRREKCSVAM-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.60
Rot. Bonds3

About ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate

ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate (PubChem CID 134867911) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate
PubChem CID134867911
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Nameethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(-c3ccccc3)c(Cl)cc2c1=O
InChIInChI=1S/C19H15ClO4/c1-3-23-19(22)17-11(2)24-16-10-13(12-7-5-4-6-8-12)15(20)9-14(16)18(17)21/h4-10H,3H2,1-2H3
InChIKeySNXVHRREKCSVAM-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867655
ethyl 2-ethyl-7-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867711
ethyl 2-ethyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134868020
ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate
CID 14722395
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 138984790
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
ethyl 5-(4-chlorophenyl)-3-phenylfuran-2-carboxylate
CID 24751968
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140
ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate
CID 154715605

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate (CID 134867911) is ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate is CCOC(=O)c1c(C)oc2cc(-c3ccccc3)c(Cl)cc2c1=O.
What is the InChIKey of ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate?
The InChIKey is SNXVHRREKCSVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-3-23-19(22)17-11(2)24-16-10-13(12-7-5-4-6-8-12)15(20)9-14(16)18(17)21/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate?
ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate is sourced from PubChem (CID 134867911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).