(1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine

C22H29FN4 — CID 142280382

IUPAC(1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine
SMILES[H]/N=C(/C=C\c1c(C(C)C)[nH]c(=C/C=N/C)/c1=C\CC)C(/C=C(\F)N=C)=C\C
InChIInChI=1S/C22H29FN4/c1-7-9-17-18(22(15(3)4)27-20(17)12-13-25-5)10-11-19(24)16(8-2)14-21(23)26-6/h8-15,24,27H,6-7H2,1-5H3/b11-10-,16-8+,17-9-,20-12+,21-14-,24-19-,25-13+
InChIKeyGHCPVSICIHUJKN-JQCGPOLZSA-N
MW368.50 g/mol
LogP4.30
Rot. Bonds8

About (1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine

(1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine (PubChem CID 142280382) has the molecular formula C22H29FN4 and a molecular weight of 368.50 g/mol. Its IUPAC name is (1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine.

Molecular Properties

Compound Name(1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine
PubChem CID142280382
Molecular FormulaC22H29FN4
Molecular Weight368.50 g/mol
Exact Mass368.24
IUPAC Name(1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine
SMILES[H]/N=C(/C=C\c1c(C(C)C)[nH]c(=C/C=N/C)/c1=C\CC)C(/C=C(\F)N=C)=C\C
InChIInChI=1S/C22H29FN4/c1-7-9-17-18(22(15(3)4)27-20(17)12-13-25-5)10-11-19(24)16(8-2)14-21(23)26-6/h8-15,24,27H,6-7H2,1-5H3/b11-10-,16-8+,17-9-,20-12+,21-14-,24-19-,25-13+
InChIKeyGHCPVSICIHUJKN-JQCGPOLZSA-N
XLogP4.30
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine?
The IUPAC name of (1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine (CID 142280382) is (1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine.
What is the SMILES notation for (1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine?
The canonical SMILES for (1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine is [H]/N=C(/C=C\c1c(C(C)C)[nH]c(=C/C=N/C)/c1=C\CC)C(/C=C(\F)N=C)=C\C.
What is the InChIKey of (1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine?
The InChIKey is GHCPVSICIHUJKN-JQCGPOLZSA-N. The full InChI is InChI=1S/C22H29FN4/c1-7-9-17-18(22(15(3)4)27-20(17)12-13-25-5)10-11-19(24)16(8-2)14-21(23)26-6/h8-15,24,27H,6-7H2,1-5H3/b11-10-,16-8+,17-9-,20-12+,21-14-,24-19-,25-13+.
What are the key properties of (1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine?
(1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine has a molecular weight of 368.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E)-4-[(E)-2-fluoro-2-(methylideneamino)ethenyl]-1-[(4Z,5E)-5-(2-methyliminoethylidene)-2-propan-2-yl-4-propylidene-1H-pyrrol-3-yl]hexa-1,4-dien-3-imine is sourced from PubChem (CID 142280382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).