4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde

C23H31NO4 — CID 145365758

IUPAC4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde
SMILES[H]/N=C/c1cc(OCC2CCC(C=O)CC2)ccc1OCC1CCC(C=O)CC1
InChIInChI=1S/C23H31NO4/c24-12-21-11-22(27-15-19-5-1-17(13-25)2-6-19)9-10-23(21)28-16-20-7-3-18(14-26)4-8-20/h9-14,17-20,24H,1-8,15-16H2/b24-12+
InChIKeyAHTGPIDAPVWDQK-WYMPLXKRSA-N
MW385.50 g/mol
LogP4.45
Rot. Bonds9

About 4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde

4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde (PubChem CID 145365758) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde
PubChem CID145365758
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde
SMILES[H]/N=C/c1cc(OCC2CCC(C=O)CC2)ccc1OCC1CCC(C=O)CC1
InChIInChI=1S/C23H31NO4/c24-12-21-11-22(27-15-19-5-1-17(13-25)2-6-19)9-10-23(21)28-16-20-7-3-18(14-26)4-8-20/h9-14,17-20,24H,1-8,15-16H2/b24-12+
InChIKeyAHTGPIDAPVWDQK-WYMPLXKRSA-N
XLogP4.45
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate)
CID 145376090
4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde
CID 130282022
4-[[2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 102522412
(4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate
CID 145298497
5-(cyclopropylmethoxy)-2-(6-methyl-3-pyridinyl)benzaldehyde
CID 172651486
5-(cyclopropylmethoxy)pyridine-2-carbaldehyde
CID 79793773
4-(cyclohexylmethoxy)-2-(trifluoromethyl)benzaldehyde
CID 175665804
2-(cyclobutylmethoxy)-4-propoxybenzaldehyde
CID 65459200
4-[4-(cyclopropylmethoxy)phenyl]benzaldehyde
CID 131887316
4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate
CID 145109693
4-(cyclopropylmethoxy)-3-fluorobenzaldehyde
CID 20794858
[2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate
CID 129146528

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde (CID 145365758) is 4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde is [H]/N=C/c1cc(OCC2CCC(C=O)CC2)ccc1OCC1CCC(C=O)CC1.
What is the InChIKey of 4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde?
The InChIKey is AHTGPIDAPVWDQK-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H31NO4/c24-12-21-11-22(27-15-19-5-1-17(13-25)2-6-19)9-10-23(21)28-16-20-7-3-18(14-26)4-8-20/h9-14,17-20,24H,1-8,15-16H2/b24-12+.
What are the key properties of 4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde?
4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde has a molecular weight of 385.50 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 145365758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).