1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde

C30H32Cl2N2O2 — CID 139499978

IUPAC1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde
SMILESO=CC1CN(Cc2ccc3c(c2)CCc2c-3noc2CCC2(c3cc(Cl)cc(Cl)c3)CCCCC2)C1
InChIInChI=1S/C30H32Cl2N2O2/c31-24-13-23(14-25(32)15-24)30(9-2-1-3-10-30)11-8-28-27-7-5-22-12-20(16-34-17-21(18-34)19-35)4-6-26(22)29(27)33-36-28/h4,6,12-15,19,21H,1-3,5,7-11,16-18H2
InChIKeyYBMHFKRINXMJNJ-UHFFFAOYSA-N
MW523.50 g/mol
LogP7.21
Rot. Bonds7

About 1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde

1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde (PubChem CID 139499978) has the molecular formula C30H32Cl2N2O2 and a molecular weight of 523.50 g/mol. Its IUPAC name is 1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde
PubChem CID139499978
Molecular FormulaC30H32Cl2N2O2
Molecular Weight523.50 g/mol
Exact Mass522.18
IUPAC Name1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde
SMILESO=CC1CN(Cc2ccc3c(c2)CCc2c-3noc2CCC2(c3cc(Cl)cc(Cl)c3)CCCCC2)C1
InChIInChI=1S/C30H32Cl2N2O2/c31-24-13-23(14-25(32)15-24)30(9-2-1-3-10-30)11-8-28-27-7-5-22-12-20(16-34-17-21(18-34)19-35)4-6-26(22)29(27)33-36-28/h4,6,12-15,19,21H,1-3,5,7-11,16-18H2
InChIKeyYBMHFKRINXMJNJ-UHFFFAOYSA-N
XLogP7.21
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.50
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde?
The IUPAC name of 1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde (CID 139499978) is 1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde.
What is the SMILES notation for 1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde?
The canonical SMILES for 1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde is O=CC1CN(Cc2ccc3c(c2)CCc2c-3noc2CCC2(c3cc(Cl)cc(Cl)c3)CCCCC2)C1.
What is the InChIKey of 1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde?
The InChIKey is YBMHFKRINXMJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O2/c31-24-13-23(14-25(32)15-24)30(9-2-1-3-10-30)11-8-28-27-7-5-22-12-20(16-34-17-21(18-34)19-35)4-6-26(22)29(27)33-36-28/h4,6,12-15,19,21H,1-3,5,7-11,16-18H2.
What are the key properties of 1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde?
1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde has a molecular weight of 523.50 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carbaldehyde is sourced from PubChem (CID 139499978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).