(2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid

C25H31NO6 — CID 139622182

IUPAC(2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid
SMILESCOCOc1c(C)c2c(c(/C=C(\CCCCCc3cccnc3)C(=O)O)c1OC)OCC2
InChIInChI=1S/C25H31NO6/c1-17-20-11-13-31-23(20)21(24(30-3)22(17)32-16-29-2)14-19(25(27)28)10-6-4-5-8-18-9-7-12-26-15-18/h7,9,12,14-15H,4-6,8,10-11,13,16H2,1-3H3,(H,27,28)/b19-14+
InChIKeyKEYQUVKAVZDZSR-XMHGGMMESA-N
MW441.52 g/mol
LogP4.59
Rot. Bonds12

About (2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid

(2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid (PubChem CID 139622182) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is (2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid.

Molecular Properties

Compound Name(2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid
PubChem CID139622182
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name(2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid
SMILESCOCOc1c(C)c2c(c(/C=C(\CCCCCc3cccnc3)C(=O)O)c1OC)OCC2
InChIInChI=1S/C25H31NO6/c1-17-20-11-13-31-23(20)21(24(30-3)22(17)32-16-29-2)14-19(25(27)28)10-6-4-5-8-18-9-7-12-26-15-18/h7,9,12,14-15H,4-6,8,10-11,13,16H2,1-3H3,(H,27,28)/b19-14+
InChIKeyKEYQUVKAVZDZSR-XMHGGMMESA-N
XLogP4.59
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid 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-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-8-pyridin-3-yloctanoic acid;hydrochloride
CID 67750840
ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate
CID 10575741
(Z)-18-pyridin-3-yloctadec-9-enamide
CID 122703819
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
5-pyridin-3-ylpentanedithioic acid
CID 87480230
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
N-(4-methoxybutyl)-4-pyridin-3-ylbutanamide
CID 110610244
8a-ethyl-7-(5-pyridin-3-ylpentanoyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146042630

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid?
The IUPAC name of (2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid (CID 139622182) is (2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid.
What is the SMILES notation for (2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid?
The canonical SMILES for (2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid is COCOc1c(C)c2c(c(/C=C(\CCCCCc3cccnc3)C(=O)O)c1OC)OCC2.
What is the InChIKey of (2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid?
The InChIKey is KEYQUVKAVZDZSR-XMHGGMMESA-N. The full InChI is InChI=1S/C25H31NO6/c1-17-20-11-13-31-23(20)21(24(30-3)22(17)32-16-29-2)14-19(25(27)28)10-6-4-5-8-18-9-7-12-26-15-18/h7,9,12,14-15H,4-6,8,10-11,13,16H2,1-3H3,(H,27,28)/b19-14+.
What are the key properties of (2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid?
(2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid has a molecular weight of 441.52 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[6-methoxy-5-(methoxymethoxy)-4-methyl-2,3-dihydro-1-benzofuran-7-yl]methylidene]-7-pyridin-3-ylheptanoic acid is sourced from PubChem (CID 139622182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).