[4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate

C29H38O10 — CID 10370221

IUPAC[4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate
SMILESCC[C@H](C)COc1ccc(C(=O)Oc2ccc(C(=O)OC3COCCOCCOCCOCCO3)cc2)cc1
InChIInChI=1S/C29H38O10/c1-3-22(2)20-37-25-8-4-23(5-9-25)28(30)38-26-10-6-24(7-11-26)29(31)39-27-21-35-17-16-33-13-12-32-14-15-34-18-19-36-27/h4-11,22,27H,3,12-21H2,1-2H3/t22-,27?/m0/s1
InChIKeyXMUFGFUDOROQTI-YMQLSTQVSA-N
MW546.61 g/mol
LogP3.91
Rot. Bonds8

About [4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate

[4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate (PubChem CID 10370221) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is [4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate.

Molecular Properties

Compound Name[4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate
PubChem CID10370221
Molecular FormulaC29H38O10
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name[4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate
SMILESCC[C@H](C)COc1ccc(C(=O)Oc2ccc(C(=O)OC3COCCOCCOCCOCCO3)cc2)cc1
InChIInChI=1S/C29H38O10/c1-3-22(2)20-37-25-8-4-23(5-9-25)28(30)38-26-10-6-24(7-11-26)29(31)39-27-21-35-17-16-33-13-12-32-14-15-34-18-19-36-27/h4-11,22,27H,3,12-21H2,1-2H3/t22-,27?/m0/s1
InChIKeyXMUFGFUDOROQTI-YMQLSTQVSA-N
XLogP3.91
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate with MolForge

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Related Compounds

(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[(2S)-1,4-dioxan-2-yl] 4-iodobenzoate
CID 124638021
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate
CID 54378980
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406

Frequently Asked Questions

What is the IUPAC name of [4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate?
The IUPAC name of [4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate (CID 10370221) is [4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate.
What is the SMILES notation for [4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate?
The canonical SMILES for [4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate is CC[C@H](C)COc1ccc(C(=O)Oc2ccc(C(=O)OC3COCCOCCOCCOCCO3)cc2)cc1.
What is the InChIKey of [4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate?
The InChIKey is XMUFGFUDOROQTI-YMQLSTQVSA-N. The full InChI is InChI=1S/C29H38O10/c1-3-22(2)20-37-25-8-4-23(5-9-25)28(30)38-26-10-6-24(7-11-26)29(31)39-27-21-35-17-16-33-13-12-32-14-15-34-18-19-36-27/h4-11,22,27H,3,12-21H2,1-2H3/t22-,27?/m0/s1.
What are the key properties of [4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate?
[4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate has a molecular weight of 546.61 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate is sourced from PubChem (CID 10370221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).