4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one

C22H14ClNO3 — CID 129147185

IUPAC4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
SMILESCCc1ccc(-c2ccc(Cl)nc2)cc1C1=C(O)c2c(c3ccc2o3)C1=O
InChIInChI=1S/C22H14ClNO3/c1-2-11-3-4-12(13-5-8-17(23)24-10-13)9-14(11)18-21(25)19-15-6-7-16(27-15)20(19)22(18)26/h3-10,25H,2H2,1H3
InChIKeyNRFYWHRDGNBMBU-UHFFFAOYSA-N
MW375.81 g/mol
LogP5.77
Rot. Bonds3

About 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one

4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one (PubChem CID 129147185) has the molecular formula C22H14ClNO3 and a molecular weight of 375.81 g/mol. Its IUPAC name is 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one.

Molecular Properties

Compound Name4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
PubChem CID129147185
Molecular FormulaC22H14ClNO3
Molecular Weight375.81 g/mol
Exact Mass375.07
IUPAC Name4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
SMILESCCc1ccc(-c2ccc(Cl)nc2)cc1C1=C(O)c2c(c3ccc2o3)C1=O
InChIInChI=1S/C22H14ClNO3/c1-2-11-3-4-12(13-5-8-17(23)24-10-13)9-14(11)18-21(25)19-15-6-7-16(27-15)20(19)22(18)26/h3-10,25H,2H2,1H3
InChIKeyNRFYWHRDGNBMBU-UHFFFAOYSA-N
XLogP5.77
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.81
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
CID 129147426
4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
CID 129147418
4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515708
(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 123846948
(2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 137230228
2-chloro-5-(4-ethoxyphenyl)pyridine
CID 19765548
3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76807970
(1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667772
3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76807952
2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
CID 58079325
4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione
CID 70670340
2,4-bis(6-chloro-3-pyridinyl)pyridine
CID 42553048

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
The IUPAC name of 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one (CID 129147185) is 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one.
What is the SMILES notation for 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
The canonical SMILES for 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one is CCc1ccc(-c2ccc(Cl)nc2)cc1C1=C(O)c2c(c3ccc2o3)C1=O.
What is the InChIKey of 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
The InChIKey is NRFYWHRDGNBMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO3/c1-2-11-3-4-12(13-5-8-17(23)24-10-13)9-14(11)18-21(25)19-15-6-7-16(27-15)20(19)22(18)26/h3-10,25H,2H2,1H3.
What are the key properties of 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one has a molecular weight of 375.81 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one is sourced from PubChem (CID 129147185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).