(2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole

C21H27NO — CID 143738313

IUPAC(2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole
SMILESC=C/C(=C\CC)O/C(C=C)=C/C(=C)Cn1cc(C)c(=C)/c1=C\C
InChIInChI=1S/C21H27NO/c1-8-12-19(9-2)23-20(10-3)13-16(5)14-22-15-17(6)18(7)21(22)11-4/h9-13,15H,2-3,5,7-8,14H2,1,4,6H3/b19-12+,20-13+,21-11+
InChIKeyYEEZMAXKQOZGLB-VLSCONDASA-N
MW309.45 g/mol
LogP4.13
Rot. Bonds8

About (2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole

(2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole (PubChem CID 143738313) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole.

Molecular Properties

Compound Name(2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole
PubChem CID143738313
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole
SMILESC=C/C(=C\CC)O/C(C=C)=C/C(=C)Cn1cc(C)c(=C)/c1=C\C
InChIInChI=1S/C21H27NO/c1-8-12-19(9-2)23-20(10-3)13-16(5)14-22-15-17(6)18(7)21(22)11-4/h9-13,15H,2-3,5,7-8,14H2,1,4,6H3/b19-12+,20-13+,21-11+
InChIKeyYEEZMAXKQOZGLB-VLSCONDASA-N
XLogP4.13
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole?
The IUPAC name of (2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole (CID 143738313) is (2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole.
What is the SMILES notation for (2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole?
The canonical SMILES for (2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole is C=C/C(=C\CC)O/C(C=C)=C/C(=C)Cn1cc(C)c(=C)/c1=C\C.
What is the InChIKey of (2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole?
The InChIKey is YEEZMAXKQOZGLB-VLSCONDASA-N. The full InChI is InChI=1S/C21H27NO/c1-8-12-19(9-2)23-20(10-3)13-16(5)14-22-15-17(6)18(7)21(22)11-4/h9-13,15H,2-3,5,7-8,14H2,1,4,6H3/b19-12+,20-13+,21-11+.
What are the key properties of (2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole?
(2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole has a molecular weight of 309.45 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-1-[(3E)-4-[(3E)-hexa-1,3-dien-3-yl]oxy-2-methylidenehexa-3,5-dienyl]-4-methyl-3-methylidenepyrrole is sourced from PubChem (CID 143738313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).