[4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate

C37H45NO3 — CID 15733987

IUPAC[4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc([C@]4(C#N)C[C@@H]4CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C37H45NO3/c1-3-5-7-9-10-12-26-40-34-22-18-30(19-23-34)29-14-16-31(17-15-29)36(39)41-35-24-20-32(21-25-35)37(28-38)27-33(37)13-11-8-6-4-2/h14-25,33H,3-13,26-27H2,1-2H3/t33-,37+/m0/s1
InChIKeyHXIFVGOOQDDIIB-DYKQPOOOSA-N
MW551.77 g/mol
LogP10.06
Rot. Bonds17

About [4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate

[4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 15733987) has the molecular formula C37H45NO3 and a molecular weight of 551.77 g/mol. Its IUPAC name is [4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate
PubChem CID15733987
Molecular FormulaC37H45NO3
Molecular Weight551.77 g/mol
Exact Mass551.34
IUPAC Name[4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc([C@]4(C#N)C[C@@H]4CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C37H45NO3/c1-3-5-7-9-10-12-26-40-34-22-18-30(19-23-34)29-14-16-31(17-15-29)36(39)41-35-24-20-32(21-25-35)37(28-38)27-33(37)13-11-8-6-4-2/h14-25,33H,3-13,26-27H2,1-2H3/t33-,37+/m0/s1
InChIKeyHXIFVGOOQDDIIB-DYKQPOOOSA-N
XLogP10.06
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate
CID 139605421
[4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 15733993
[4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate
CID 139607521
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate (CID 15733987) is [4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc([C@]4(C#N)C[C@@H]4CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is HXIFVGOOQDDIIB-DYKQPOOOSA-N. The full InChI is InChI=1S/C37H45NO3/c1-3-5-7-9-10-12-26-40-34-22-18-30(19-23-34)29-14-16-31(17-15-29)36(39)41-35-24-20-32(21-25-35)37(28-38)27-33(37)13-11-8-6-4-2/h14-25,33H,3-13,26-27H2,1-2H3/t33-,37+/m0/s1.
What are the key properties of [4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate?
[4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 551.77 g/mol, XLogP of 10.06, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 15733987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).