cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile

C29H37NO2 — CID 70359890

IUPACcis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2CC(=O)C[C@H](C#N)C2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H37NO2/c1-4-5-6-10-15-29(2,3)25-13-14-27(24-16-23(20-30)17-26(31)18-24)28(19-25)32-21-22-11-8-7-9-12-22/h7-9,11-14,19,23-24H,4-6,10,15-18,21H2,1-3H3/t23-,24+/m1/s1
InChIKeyHUIOYVZYETYQPK-RPWUZVMVSA-N
MW431.62 g/mol
LogP7.49
Rot. Bonds10

About cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile

cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile (PubChem CID 70359890) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile
PubChem CID70359890
Molecular FormulaC29H37NO2
Molecular Weight431.62 g/mol
Exact Mass431.28
IUPAC Namecis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2CC(=O)C[C@H](C#N)C2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H37NO2/c1-4-5-6-10-15-29(2,3)25-13-14-27(24-16-23(20-30)17-26(31)18-24)28(19-25)32-21-22-11-8-7-9-12-22/h7-9,11-14,19,23-24H,4-6,10,15-18,21H2,1-3H3/t23-,24+/m1/s1
InChIKeyHUIOYVZYETYQPK-RPWUZVMVSA-N
XLogP7.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile?
The IUPAC name of cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile (CID 70359890) is cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile is CCCCCCC(C)(C)c1ccc([C@@H]2CC(=O)C[C@H](C#N)C2)c(OCc2ccccc2)c1.
What is the InChIKey of cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile?
The InChIKey is HUIOYVZYETYQPK-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H37NO2/c1-4-5-6-10-15-29(2,3)25-13-14-27(24-16-23(20-30)17-26(31)18-24)28(19-25)32-21-22-11-8-7-9-12-22/h7-9,11-14,19,23-24H,4-6,10,15-18,21H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile?
cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile has a molecular weight of 431.62 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 70359890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).