[4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate

C26H29NO5 — CID 100962463

IUPAC[4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate
SMILESC=CCCCOc1ccc(C(=O)Oc2ccc([C@H](C#N)OC(=O)CCCCC)cc2)cc1
InChIInChI=1S/C26H29NO5/c1-3-5-7-9-25(28)32-24(19-27)20-10-16-23(17-11-20)31-26(29)21-12-14-22(15-13-21)30-18-8-6-4-2/h4,10-17,24H,2-3,5-9,18H2,1H3/t24-/m0/s1
InChIKeyDHFCSJAEOKHVCF-DEOSSOPVSA-N
MW435.52 g/mol
LogP5.94
Rot. Bonds13

About [4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate

[4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate (PubChem CID 100962463) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is [4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate.

Molecular Properties

Compound Name[4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate
PubChem CID100962463
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name[4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate
SMILESC=CCCCOc1ccc(C(=O)Oc2ccc([C@H](C#N)OC(=O)CCCCC)cc2)cc1
InChIInChI=1S/C26H29NO5/c1-3-5-7-9-25(28)32-24(19-27)20-10-16-23(17-11-20)31-26(29)21-12-14-22(15-13-21)30-18-8-6-4-2/h4,10-17,24H,2-3,5-9,18H2,1H3/t24-/m0/s1
InChIKeyDHFCSJAEOKHVCF-DEOSSOPVSA-N
XLogP5.94
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(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-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate?
The IUPAC name of [4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate (CID 100962463) is [4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate.
What is the SMILES notation for [4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate?
The canonical SMILES for [4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate is C=CCCCOc1ccc(C(=O)Oc2ccc([C@H](C#N)OC(=O)CCCCC)cc2)cc1.
What is the InChIKey of [4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate?
The InChIKey is DHFCSJAEOKHVCF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29NO5/c1-3-5-7-9-25(28)32-24(19-27)20-10-16-23(17-11-20)31-26(29)21-12-14-22(15-13-21)30-18-8-6-4-2/h4,10-17,24H,2-3,5-9,18H2,1H3/t24-/m0/s1.
What are the key properties of [4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate?
[4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate has a molecular weight of 435.52 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate is sourced from PubChem (CID 100962463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).