5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole

C22H27N — CID 126711111

IUPAC5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole
SMILESC=C/C(=C\C)C1=CC(C)=C(CN2CC(/C=C\C)=CC2=C)CC=C1
InChIInChI=1S/C22H27N/c1-6-10-19-14-18(5)23(15-19)16-22-12-9-11-21(13-17(22)4)20(7-2)8-3/h6-11,13-14H,2,5,12,15-16H2,1,3-4H3/b10-6-,20-8+
InChIKeyUKUPBPWSHXPCBR-AZYFLSMESA-N
MW305.47 g/mol
LogP5.65
Rot. Bonds5

About 5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole

5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole (PubChem CID 126711111) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is 5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole.

Molecular Properties

Compound Name5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole
PubChem CID126711111
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole
SMILESC=C/C(=C\C)C1=CC(C)=C(CN2CC(/C=C\C)=CC2=C)CC=C1
InChIInChI=1S/C22H27N/c1-6-10-19-14-18(5)23(15-19)16-22-12-9-11-21(13-17(22)4)20(7-2)8-3/h6-11,13-14H,2,5,12,15-16H2,1,3-4H3/b10-6-,20-8+
InChIKeyUKUPBPWSHXPCBR-AZYFLSMESA-N
XLogP5.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole?
The IUPAC name of 5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole (CID 126711111) is 5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole.
What is the SMILES notation for 5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole?
The canonical SMILES for 5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole is C=C/C(=C\C)C1=CC(C)=C(CN2CC(/C=C\C)=CC2=C)CC=C1.
What is the InChIKey of 5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole?
The InChIKey is UKUPBPWSHXPCBR-AZYFLSMESA-N. The full InChI is InChI=1S/C22H27N/c1-6-10-19-14-18(5)23(15-19)16-22-12-9-11-21(13-17(22)4)20(7-2)8-3/h6-11,13-14H,2,5,12,15-16H2,1,3-4H3/b10-6-,20-8+.
What are the key properties of 5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole?
5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole has a molecular weight of 305.47 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-[[2-methyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,3,5-trien-1-yl]methyl]-3-[(Z)-prop-1-enyl]-2H-pyrrole is sourced from PubChem (CID 126711111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).