(2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid

C23H29NO5 — CID 10573010

IUPAC(2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid
SMILESCOc1c(C)c(OC)c(OC)c(C)c1/C=C(\CCCCc1cccnc1)C(=O)O
InChIInChI=1S/C23H29NO5/c1-15-19(20(27-3)16(2)22(29-5)21(15)28-4)13-18(23(25)26)11-7-6-9-17-10-8-12-24-14-17/h8,10,12-14H,6-7,9,11H2,1-5H3,(H,25,26)/b18-13+
InChIKeyPIYATBRWRHPDBY-QGOAFFKASA-N
MW399.49 g/mol
LogP4.61
Rot. Bonds10

About (2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid

(2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid (PubChem CID 10573010) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid.

Molecular Properties

Compound Name(2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid
PubChem CID10573010
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid
SMILESCOc1c(C)c(OC)c(OC)c(C)c1/C=C(\CCCCc1cccnc1)C(=O)O
InChIInChI=1S/C23H29NO5/c1-15-19(20(27-3)16(2)22(29-5)21(15)28-4)13-18(23(25)26)11-7-6-9-17-10-8-12-24-14-17/h8,10,12-14H,6-7,9,11H2,1-5H3,(H,25,26)/b18-13+
InChIKeyPIYATBRWRHPDBY-QGOAFFKASA-N
XLogP4.61
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate
CID 10551738
(2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride
CID 67750840
(2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid
CID 139622182
ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate
CID 10575741
(2E)-2-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methylidene]butanoic acid
CID 70835103
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
(2Z)-2-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methylidene]butanoic acid
CID 70835115
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
(Z)-18-pyridin-3-yloctadec-9-enamide
CID 122703819
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868

Frequently Asked Questions

What is the IUPAC name of (2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid?
The IUPAC name of (2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid (CID 10573010) is (2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid.
What is the SMILES notation for (2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid?
The canonical SMILES for (2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid is COc1c(C)c(OC)c(OC)c(C)c1/C=C(\CCCCc1cccnc1)C(=O)O.
What is the InChIKey of (2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid?
The InChIKey is PIYATBRWRHPDBY-QGOAFFKASA-N. The full InChI is InChI=1S/C23H29NO5/c1-15-19(20(27-3)16(2)22(29-5)21(15)28-4)13-18(23(25)26)11-7-6-9-17-10-8-12-24-14-17/h8,10,12-14H,6-7,9,11H2,1-5H3,(H,25,26)/b18-13+.
What are the key properties of (2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid?
(2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid has a molecular weight of 399.49 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]hexanoic acid is sourced from PubChem (CID 10573010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).