N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine

C25H28BrNO2 — CID 163370258

IUPACN-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine
SMILESC=C/C(Br)=C(/COC1CCC(c2cccc(OCc3ccccc3)c2)CC1)N=C
InChIInChI=1S/C25H28BrNO2/c1-3-24(26)25(27-2)18-29-22-14-12-20(13-15-22)21-10-7-11-23(16-21)28-17-19-8-5-4-6-9-19/h3-11,16,20,22H,1-2,12-15,17-18H2/b25-24+
InChIKeyYHKKLKHXVRQDSN-OCOZRVBESA-N
MW454.41 g/mol
LogP6.80
Rot. Bonds9

About N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine

N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine (PubChem CID 163370258) has the molecular formula C25H28BrNO2 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine
PubChem CID163370258
Molecular FormulaC25H28BrNO2
Molecular Weight454.41 g/mol
Exact Mass453.13
IUPAC NameN-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine
SMILESC=C/C(Br)=C(/COC1CCC(c2cccc(OCc3ccccc3)c2)CC1)N=C
InChIInChI=1S/C25H28BrNO2/c1-3-24(26)25(27-2)18-29-22-14-12-20(13-15-22)21-10-7-11-23(16-21)28-17-19-8-5-4-6-9-19/h3-11,16,20,22H,1-2,12-15,17-18H2/b25-24+
InChIKeyYHKKLKHXVRQDSN-OCOZRVBESA-N
XLogP6.80
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine with MolForge

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Related Compounds

(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723
N,N-dimethyl-2-[3-(3-phenylmethoxyphenyl)cyclobutyl]oxyethanamine
CID 173168921
1-(3-methylcyclohexyl)-3-phenylmethoxybenzene
CID 174634961
3-(3-phenylmethoxyphenyl)cyclohexan-1-one
CID 18955612
1-[4-(4-ethylcyclohexyl)cyclohexyl]-3-[(4-fluorophenyl)methoxy]benzene
CID 139817390
1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene
CID 18955609
4-(4-phenylmethoxyphenyl)cyclohexan-1-ol
CID 19602799
(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)piperidin-3-ol
CID 131850383
3-cyclopropyl-4-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358271
N-benzyl-3-phenylmethoxyaniline
CID 54801332
1-(cyclopentyloxymethyl)-3-cyclopropylbenzene
CID 126674869
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine?
The IUPAC name of N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine (CID 163370258) is N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine.
What is the SMILES notation for N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine?
The canonical SMILES for N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine is C=C/C(Br)=C(/COC1CCC(c2cccc(OCc3ccccc3)c2)CC1)N=C.
What is the InChIKey of N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine?
The InChIKey is YHKKLKHXVRQDSN-OCOZRVBESA-N. The full InChI is InChI=1S/C25H28BrNO2/c1-3-24(26)25(27-2)18-29-22-14-12-20(13-15-22)21-10-7-11-23(16-21)28-17-19-8-5-4-6-9-19/h3-11,16,20,22H,1-2,12-15,17-18H2/b25-24+.
What are the key properties of N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine?
N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine has a molecular weight of 454.41 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3-bromo-1-[4-(3-phenylmethoxyphenyl)cyclohexyl]oxypenta-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 163370258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).