[4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate

C29H35NO5 — CID 139607521

IUPAC[4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate
SMILESCCCCCC[C@H]1C[C@]1(C#N)c1ccc(C(=O)Oc2ccc(OC(=O)[C@H](C)OCCC)cc2)cc1
InChIInChI=1S/C29H35NO5/c1-4-6-7-8-9-24-19-29(24,20-30)23-12-10-22(11-13-23)28(32)35-26-16-14-25(15-17-26)34-27(31)21(3)33-18-5-2/h10-17,21,24H,4-9,18-19H2,1-3H3/t21-,24-,29-/m0/s1
InChIKeyCUQVPQOJJJYREW-OYYXRSNLSA-N
MW477.60 g/mol
LogP6.38
Rot. Bonds13

About [4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate

[4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate (PubChem CID 139607521) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is [4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate.

Molecular Properties

Compound Name[4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate
PubChem CID139607521
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name[4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate
SMILESCCCCCC[C@H]1C[C@]1(C#N)c1ccc(C(=O)Oc2ccc(OC(=O)[C@H](C)OCCC)cc2)cc1
InChIInChI=1S/C29H35NO5/c1-4-6-7-8-9-24-19-29(24,20-30)23-12-10-22(11-13-23)28(32)35-26-16-14-25(15-17-26)34-27(31)21(3)33-18-5-2/h10-17,21,24H,4-9,18-19H2,1-3H3/t21-,24-,29-/m0/s1
InChIKeyCUQVPQOJJJYREW-OYYXRSNLSA-N
XLogP6.38
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 15733993
[4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 15733987
[4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate
CID 139605421
4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14793532
cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile
CID 15733998
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
CID 101100656
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate
CID 102036430
1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14645456
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
[4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate
CID 102334609

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate?
The IUPAC name of [4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate (CID 139607521) is [4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate.
What is the SMILES notation for [4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate?
The canonical SMILES for [4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate is CCCCCC[C@H]1C[C@]1(C#N)c1ccc(C(=O)Oc2ccc(OC(=O)[C@H](C)OCCC)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate?
The InChIKey is CUQVPQOJJJYREW-OYYXRSNLSA-N. The full InChI is InChI=1S/C29H35NO5/c1-4-6-7-8-9-24-19-29(24,20-30)23-12-10-22(11-13-23)28(32)35-26-16-14-25(15-17-26)34-27(31)21(3)33-18-5-2/h10-17,21,24H,4-9,18-19H2,1-3H3/t21-,24-,29-/m0/s1.
What are the key properties of [4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate?
[4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate has a molecular weight of 477.60 g/mol, XLogP of 6.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate is sourced from PubChem (CID 139607521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).