5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide

C36H48FN3O — CID 155728691

IUPAC5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide
SMILESC=C/C=C(\C=C/C(C)CC)C(=C/CC)/N=C(\C(C)CC)C(C)/N=C(\N)c1cc(-c2ccc(F)cc2)cc(OC)c1C
InChIInChI=1S/C36H48FN3O/c1-10-14-29(17-16-24(5)12-3)33(15-11-2)40-35(25(6)13-4)27(8)39-36(38)32-22-30(23-34(41-9)26(32)7)28-18-20-31(37)21-19-28/h10,14-25,27H,1,11-13H2,2-9H3,(H2,38,39)/b17-16-,29-14+,33-15-,40-35+
InChIKeyFXXIQYQZUYMILC-NISHTEDXSA-N
MW557.80 g/mol
LogP9.40
Rot. Bonds14

About 5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide

5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide (PubChem CID 155728691) has the molecular formula C36H48FN3O and a molecular weight of 557.80 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide
PubChem CID155728691
Molecular FormulaC36H48FN3O
Molecular Weight557.80 g/mol
Exact Mass557.38
IUPAC Name5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide
SMILESC=C/C=C(\C=C/C(C)CC)C(=C/CC)/N=C(\C(C)CC)C(C)/N=C(\N)c1cc(-c2ccc(F)cc2)cc(OC)c1C
InChIInChI=1S/C36H48FN3O/c1-10-14-29(17-16-24(5)12-3)33(15-11-2)40-35(25(6)13-4)27(8)39-36(38)32-22-30(23-34(41-9)26(32)7)28-18-20-31(37)21-19-28/h10,14-25,27H,1,11-13H2,2-9H3,(H2,38,39)/b17-16-,29-14+,33-15-,40-35+
InChIKeyFXXIQYQZUYMILC-NISHTEDXSA-N
XLogP9.40
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.80
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide?
The IUPAC name of 5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide (CID 155728691) is 5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide.
What is the SMILES notation for 5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide?
The canonical SMILES for 5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide is C=C/C=C(\C=C/C(C)CC)C(=C/CC)/N=C(\C(C)CC)C(C)/N=C(\N)c1cc(-c2ccc(F)cc2)cc(OC)c1C.
What is the InChIKey of 5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide?
The InChIKey is FXXIQYQZUYMILC-NISHTEDXSA-N. The full InChI is InChI=1S/C36H48FN3O/c1-10-14-29(17-16-24(5)12-3)33(15-11-2)40-35(25(6)13-4)27(8)39-36(38)32-22-30(23-34(41-9)26(32)7)28-18-20-31(37)21-19-28/h10,14-25,27H,1,11-13H2,2-9H3,(H2,38,39)/b17-16-,29-14+,33-15-,40-35+.
What are the key properties of 5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide?
5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide has a molecular weight of 557.80 g/mol, XLogP of 9.40, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-[4-methyl-3-[(3Z,5E,6Z)-8-methyl-5-prop-2-enylidenedeca-3,6-dien-4-yl]iminohexan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 155728691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).