ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate

C15H14Cl2O2 — CID 139885993

IUPACethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)C(Cl)=CCC1
InChIInChI=1S/C15H14Cl2O2/c1-2-19-15(18)12-4-3-5-13(17)14(12)10-6-8-11(16)9-7-10/h5-9H,2-4H2,1H3
InChIKeyNMJJIMFINLDZJF-UHFFFAOYSA-N
MW297.18 g/mol
LogP4.57
Rot. Bonds3

About ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate

ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 139885993) has the molecular formula C15H14Cl2O2 and a molecular weight of 297.18 g/mol. Its IUPAC name is ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID139885993
Molecular FormulaC15H14Cl2O2
Molecular Weight297.18 g/mol
Exact Mass296.04
IUPAC Nameethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)C(Cl)=CCC1
InChIInChI=1S/C15H14Cl2O2/c1-2-19-15(18)12-4-3-5-13(17)14(12)10-6-8-11(16)9-7-10/h5-9H,2-4H2,1H3
InChIKeyNMJJIMFINLDZJF-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate
CID 139886002
ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate
CID 67226513
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 6-(4-chlorophenyl)-2-ethylpyridine-3-carboxylate
CID 116532919
ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
CID 71499746
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737686
ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
CID 177256247
ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate (CID 139885993) is ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(c2ccc(Cl)cc2)C(Cl)=CCC1.
What is the InChIKey of ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is NMJJIMFINLDZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O2/c1-2-19-15(18)12-4-3-5-13(17)14(12)10-6-8-11(16)9-7-10/h5-9H,2-4H2,1H3.
What are the key properties of ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate?
ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 297.18 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139885993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).