(2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride

C23H28ClNO5 — CID 67750840

IUPAC(2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride
SMILESCOC1=C(C)C(=O)C(/C=C(\CCCCCCc2cccnc2)C(=O)O)=C(C)C1=O.Cl
InChIInChI=1S/C23H27NO5.ClH/c1-15-19(20(25)16(2)22(29-3)21(15)26)13-18(23(27)28)11-7-5-4-6-9-17-10-8-12-24-14-17;/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,27,28);1H/b18-13+;
InChIKeyITRAMZOHLZYXKL-PUBYZPQMSA-N
MW433.93 g/mol
LogP4.40
Rot. Bonds10

About (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride

(2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride (PubChem CID 67750840) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride.

Molecular Properties

Compound Name(2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride
PubChem CID67750840
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name(2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride
SMILESCOC1=C(C)C(=O)C(/C=C(\CCCCCCc2cccnc2)C(=O)O)=C(C)C1=O.Cl
InChIInChI=1S/C23H27NO5.ClH/c1-15-19(20(25)16(2)22(29-3)21(15)26)13-18(23(27)28)11-7-5-4-6-9-17-10-8-12-24-14-17;/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,27,28);1H/b18-13+;
InChIKeyITRAMZOHLZYXKL-PUBYZPQMSA-N
XLogP4.40
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride with MolForge

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Related Compounds

(2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid
CID 10573010
ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate
CID 10551738
(2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid
CID 139622182
(Z)-18-pyridin-3-yloctadec-9-enamide
CID 122703819
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
3-(3-pyridin-3-ylpropoxy)propanoic acid
CID 21282788
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
5-pyridin-3-ylpentanedithioic acid
CID 87480230
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride?
The IUPAC name of (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride (CID 67750840) is (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride.
What is the SMILES notation for (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride?
The canonical SMILES for (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride is COC1=C(C)C(=O)C(/C=C(\CCCCCCc2cccnc2)C(=O)O)=C(C)C1=O.Cl.
What is the InChIKey of (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride?
The InChIKey is ITRAMZOHLZYXKL-PUBYZPQMSA-N. The full InChI is InChI=1S/C23H27NO5.ClH/c1-15-19(20(25)16(2)22(29-3)21(15)26)13-18(23(27)28)11-7-5-4-6-9-17-10-8-12-24-14-17;/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,27,28);1H/b18-13+;.
What are the key properties of (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride?
(2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride has a molecular weight of 433.93 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride is sourced from PubChem (CID 67750840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).