4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile

C27H31NO3 — CID 88582855

IUPAC4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)cc2)cc1/C1=C(\O)C(C)[C@@H](C)CC[C@@H](C)CC1=O
InChIInChI=1S/C27H31NO3/c1-5-21-10-13-23(31-22-11-8-20(16-28)9-12-22)15-24(21)26-25(29)14-17(2)6-7-18(3)19(4)27(26)30/h8-13,15,17-19,30H,5-7,14H2,1-4H3/b27-26+/t17-,18+,19?/m1/s1
InChIKeyPRTPUXKMZZHFGQ-QPLTVHQBSA-N
MW417.55 g/mol
LogP6.84
Rot. Bonds4

About 4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile

4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile (PubChem CID 88582855) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile
PubChem CID88582855
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)cc2)cc1/C1=C(\O)C(C)[C@@H](C)CC[C@@H](C)CC1=O
InChIInChI=1S/C27H31NO3/c1-5-21-10-13-23(31-22-11-8-20(16-28)9-12-22)15-24(21)26-25(29)14-17(2)6-7-18(3)19(4)27(26)30/h8-13,15,17-19,30H,5-7,14H2,1-4H3/b27-26+/t17-,18+,19?/m1/s1
InChIKeyPRTPUXKMZZHFGQ-QPLTVHQBSA-N
XLogP6.84
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile with MolForge

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Related Compounds

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3-[(3-Hexanoylphenoxy)methyl]benzonitrile
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3-[(4-Cyano-3-methylphenoxy)methyl]benzoic acid
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[4-(4-Cyano-3-methylphenoxy)phenyl]acetic acid
CID 81276255

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile (CID 88582855) is 4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile is CCc1ccc(Oc2ccc(C#N)cc2)cc1/C1=C(\O)C(C)[C@@H](C)CC[C@@H](C)CC1=O.
What is the InChIKey of 4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile?
The InChIKey is PRTPUXKMZZHFGQ-QPLTVHQBSA-N. The full InChI is InChI=1S/C27H31NO3/c1-5-21-10-13-23(31-22-11-8-20(16-28)9-12-22)15-24(21)26-25(29)14-17(2)6-7-18(3)19(4)27(26)30/h8-13,15,17-19,30H,5-7,14H2,1-4H3/b27-26+/t17-,18+,19?/m1/s1.
What are the key properties of 4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile?
4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile has a molecular weight of 417.55 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile is sourced from PubChem (CID 88582855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).