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

C15H15ClO3 — CID 139886002

IUPACethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(O)cc2)C(Cl)=CCC1
InChIInChI=1S/C15H15ClO3/c1-2-19-15(18)12-4-3-5-13(16)14(12)10-6-8-11(17)9-7-10/h5-9,17H,2-4H2,1H3
InChIKeyDZGQWKRFDWFHME-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.63
Rot. Bonds3

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

ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 139886002) has the molecular formula C15H15ClO3 and a molecular weight of 278.74 g/mol. Its IUPAC name is ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID139886002
Molecular FormulaC15H15ClO3
Molecular Weight278.74 g/mol
Exact Mass278.07
IUPAC Nameethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(O)cc2)C(Cl)=CCC1
InChIInChI=1S/C15H15ClO3/c1-2-19-15(18)12-4-3-5-13(16)14(12)10-6-8-11(17)9-7-10/h5-9,17H,2-4H2,1H3
InChIKeyDZGQWKRFDWFHME-UHFFFAOYSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate
CID 139885993
3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 135307113
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate
CID 139893436
ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135407263
ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate
CID 67226513
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate
CID 139466694
ethyl 2-(phenylmethoxymethyl)cyclobutene-1-carboxylate
CID 134964323
ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918317

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate (CID 139886002) is ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(c2ccc(O)cc2)C(Cl)=CCC1.
What is the InChIKey of ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is DZGQWKRFDWFHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3/c1-2-19-15(18)12-4-3-5-13(16)14(12)10-6-8-11(17)9-7-10/h5-9,17H,2-4H2,1H3.
What are the key properties of ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate?
ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139886002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).