[(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate

C29H40O4 — CID 152787057

IUPAC[(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate
SMILESCCCCCCOc1ccc(C(=O)Cc2ccc(C(=O)O[C@@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-4-6-8-10-12-23(3)33-29(31)26-15-13-24(14-16-26)22-28(30)25-17-19-27(20-18-25)32-21-11-9-7-5-2/h13-20,23H,4-12,21-22H2,1-3H3/t23-/m0/s1
InChIKeyRYTHGPUWKVZLHZ-QHCPKHFHSA-N
MW452.64 g/mol
LogP7.59
Rot. Bonds16

About [(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate

[(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate (PubChem CID 152787057) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate
PubChem CID152787057
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name[(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate
SMILESCCCCCCOc1ccc(C(=O)Cc2ccc(C(=O)O[C@@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-4-6-8-10-12-23(3)33-29(31)26-15-13-24(14-16-26)22-28(30)25-17-19-27(20-18-25)32-21-11-9-7-5-2/h13-20,23H,4-12,21-22H2,1-3H3/t23-/m0/s1
InChIKeyRYTHGPUWKVZLHZ-QHCPKHFHSA-N
XLogP7.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate with MolForge

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Related Compounds

octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847695
butan-2-yl 4-hexoxybenzoate
CID 82186259
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
butan-2-yl 4-pentoxybenzoate
CID 82186273

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate?
The IUPAC name of [(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate (CID 152787057) is [(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate.
What is the SMILES notation for [(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate?
The canonical SMILES for [(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate is CCCCCCOc1ccc(C(=O)Cc2ccc(C(=O)O[C@@H](C)CCCCCC)cc2)cc1.
What is the InChIKey of [(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate?
The InChIKey is RYTHGPUWKVZLHZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H40O4/c1-4-6-8-10-12-23(3)33-29(31)26-15-13-24(14-16-26)22-28(30)25-17-19-27(20-18-25)32-21-11-9-7-5-2/h13-20,23H,4-12,21-22H2,1-3H3/t23-/m0/s1.
What are the key properties of [(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate?
[(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate has a molecular weight of 452.64 g/mol, XLogP of 7.59, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate is sourced from PubChem (CID 152787057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).