ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate

C19H15ClO3 — CID 177440530

IUPACethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate
SMILESCCOC(=O)C1=CC=C(c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C19H15ClO3/c1-2-22-19(21)18-12-11-15(13-7-9-14(20)10-8-13)16-5-3-4-6-17(16)23-18/h3-12H,2H2,1H3
InChIKeyUMDVMPDCSMUGTH-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.61
Rot. Bonds3

About ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate

ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate (PubChem CID 177440530) has the molecular formula C19H15ClO3 and a molecular weight of 326.78 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate
PubChem CID177440530
Molecular FormulaC19H15ClO3
Molecular Weight326.78 g/mol
Exact Mass326.07
IUPAC Nameethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate
SMILESCCOC(=O)C1=CC=C(c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C19H15ClO3/c1-2-22-19(21)18-12-11-15(13-7-9-14(20)10-8-13)16-5-3-4-6-17(16)23-18/h3-12H,2H2,1H3
InChIKeyUMDVMPDCSMUGTH-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 138461804
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ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate
CID 2293485
ethyl 4H-1,4-benzoxazine-2-carboxylate
CID 21484374
ethyl 5-(4-chlorophenyl)-3-phenylfuran-2-carboxylate
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ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 138984790
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 2-[[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
CID 16651463
dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate
CID 46895467
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
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ethyl 2-(4-methylphenyl)benzoate
CID 10922668

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate (CID 177440530) is ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate is CCOC(=O)C1=CC=C(c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate?
The InChIKey is UMDVMPDCSMUGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO3/c1-2-22-19(21)18-12-11-15(13-7-9-14(20)10-8-13)16-5-3-4-6-17(16)23-18/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate?
ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate has a molecular weight of 326.78 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate is sourced from PubChem (CID 177440530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).