cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile

C23H27NO — CID 15733998

IUPACcis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile
SMILESCCCCCC[C@H]1C[C@]1(C#N)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H27NO/c1-3-4-5-6-7-21-16-23(21,17-24)20-12-8-18(9-13-20)19-10-14-22(25-2)15-11-19/h8-15,21H,3-7,16H2,1-2H3/t21-,23-/m0/s1
InChIKeyCRFLXZCJORQOLO-GMAHTHKFSA-N
MW333.48 g/mol
LogP6.11
Rot. Bonds8

About cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile

cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 15733998) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile
PubChem CID15733998
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Namecis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile
SMILESCCCCCC[C@H]1C[C@]1(C#N)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H27NO/c1-3-4-5-6-7-21-16-23(21,17-24)20-12-8-18(9-13-20)19-10-14-22(25-2)15-11-19/h8-15,21H,3-7,16H2,1-2H3/t21-,23-/m0/s1
InChIKeyCRFLXZCJORQOLO-GMAHTHKFSA-N
XLogP6.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile (CID 15733998) is cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile is CCCCCC[C@H]1C[C@]1(C#N)c1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is CRFLXZCJORQOLO-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H27NO/c1-3-4-5-6-7-21-16-23(21,17-24)20-12-8-18(9-13-20)19-10-14-22(25-2)15-11-19/h8-15,21H,3-7,16H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile?
cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 333.48 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 15733998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).