(E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine

C29H47FNP — CID 138615644

IUPAC(E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine
SMILESC=C/C=C(C(\C)=N/C=C/C(=C/C(CC)C(C)F)C(C)C)/C(=C/C(=C)C(C)(CC)CP)CC
InChIInChI=1S/C29H47FNP/c1-11-15-28(26(13-3)18-22(7)29(10,14-4)20-32)24(9)31-17-16-27(21(5)6)19-25(12-2)23(8)30/h11,15-19,21,23,25H,1,7,12-14,20,32H2,2-6,8-10H3/b17-16+,26-18+,27-19-,28-15+,31-24+
InChIKeyLIOXZQGDKLCESS-BTGDFRMTSA-N
MW459.67 g/mol
LogP9.22
Rot. Bonds14

About (E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine

(E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine (PubChem CID 138615644) has the molecular formula C29H47FNP and a molecular weight of 459.67 g/mol. Its IUPAC name is (E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine.

Molecular Properties

Compound Name(E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine
PubChem CID138615644
Molecular FormulaC29H47FNP
Molecular Weight459.67 g/mol
Exact Mass459.34
IUPAC Name(E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine
SMILESC=C/C=C(C(\C)=N/C=C/C(=C/C(CC)C(C)F)C(C)C)/C(=C/C(=C)C(C)(CC)CP)CC
InChIInChI=1S/C29H47FNP/c1-11-15-28(26(13-3)18-22(7)29(10,14-4)20-32)24(9)31-17-16-27(21(5)6)19-25(12-2)23(8)30/h11,15-19,21,23,25H,1,7,12-14,20,32H2,2-6,8-10H3/b17-16+,26-18+,27-19-,28-15+,31-24+
InChIKeyLIOXZQGDKLCESS-BTGDFRMTSA-N
XLogP9.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine?
The IUPAC name of (E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine (CID 138615644) is (E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine.
What is the SMILES notation for (E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine?
The canonical SMILES for (E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine is C=C/C=C(C(\C)=N/C=C/C(=C/C(CC)C(C)F)C(C)C)/C(=C/C(=C)C(C)(CC)CP)CC.
What is the InChIKey of (E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine?
The InChIKey is LIOXZQGDKLCESS-BTGDFRMTSA-N. The full InChI is InChI=1S/C29H47FNP/c1-11-15-28(26(13-3)18-22(7)29(10,14-4)20-32)24(9)31-17-16-27(21(5)6)19-25(12-2)23(8)30/h11,15-19,21,23,25H,1,7,12-14,20,32H2,2-6,8-10H3/b17-16+,26-18+,27-19-,28-15+,31-24+.
What are the key properties of (E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine?
(E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine has a molecular weight of 459.67 g/mol, XLogP of 9.22, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-4-ethyl-N-[(1E,3E)-5-ethyl-6-fluoro-3-propan-2-ylhepta-1,3-dienyl]-7-methyl-6-methylidene-7-(phosphanylmethyl)-3-prop-2-enylidenenon-4-en-2-imine is sourced from PubChem (CID 138615644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).