ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate

C14H15ClO4 — CID 70073366

IUPACethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(OC)c2OCC1
InChIInChI=1S/C14H15ClO4/c1-3-18-14(16)9-4-5-19-13-10(6-9)7-11(15)8-12(13)17-2/h6-8H,3-5H2,1-2H3
InChIKeyCQZXJKMIMPUSLF-UHFFFAOYSA-N
MW282.72 g/mol
LogP3.08
Rot. Bonds3

About ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate

ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 70073366) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID70073366
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Nameethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(OC)c2OCC1
InChIInChI=1S/C14H15ClO4/c1-3-18-14(16)9-4-5-19-13-10(6-9)7-11(15)8-12(13)17-2/h6-8H,3-5H2,1-2H3
InChIKeyCQZXJKMIMPUSLF-UHFFFAOYSA-N
XLogP3.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 54364917
methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319599
ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319509
ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 117458127
ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate
CID 20896629
ethyl 7-chloro-2H-chromene-3-carboxylate
CID 22934791
methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 58775946
ethyl 6,8-dibromo-2H-chromene-3-carboxylate
CID 53408342
(7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone
CID 73333671
(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 117305849
ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate
CID 56651449

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 70073366) is ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2cc(Cl)cc(OC)c2OCC1.
What is the InChIKey of ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is CQZXJKMIMPUSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-3-18-14(16)9-4-5-19-13-10(6-9)7-11(15)8-12(13)17-2/h6-8H,3-5H2,1-2H3.
What are the key properties of ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate?
ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 282.72 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 70073366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).