[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate

C34H39ClO6 — CID 139639564

IUPAC[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC[C@@H](C)CC)c(Cl)c3)cc2)cc1
InChIInChI=1S/C34H39ClO6/c1-4-6-7-8-9-10-11-25-12-14-26(15-13-25)32(36)40-28-18-16-27(17-19-28)33(37)41-29-20-21-30(31(35)22-29)34(38)39-23-24(3)5-2/h12-22,24H,4-11,23H2,1-3H3/t24-/m0/s1
InChIKeyAHRBDCFOTMEYSO-DEOSSOPVSA-N
MW579.13 g/mol
LogP8.88
Rot. Bonds15

About [(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate

[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate (PubChem CID 139639564) has the molecular formula C34H39ClO6 and a molecular weight of 579.13 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
PubChem CID139639564
Molecular FormulaC34H39ClO6
Molecular Weight579.13 g/mol
Exact Mass578.24
IUPAC Name[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC[C@@H](C)CC)c(Cl)c3)cc2)cc1
InChIInChI=1S/C34H39ClO6/c1-4-6-7-8-9-10-11-25-12-14-26(15-13-25)32(36)40-28-18-16-27(17-19-28)33(37)41-29-20-21-30(31(35)22-29)34(38)39-23-24(3)5-2/h12-22,24H,4-11,23H2,1-3H3/t24-/m0/s1
InChIKeyAHRBDCFOTMEYSO-DEOSSOPVSA-N
XLogP8.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.13
LogP ≤ 58.88
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-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
CID 14533565
2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
CID 14533563
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
CID 14533682
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
CID 171976385
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 70559463
[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate
CID 88641237
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate
CID 59428917

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate?
The IUPAC name of [(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate (CID 139639564) is [(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate is CCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC[C@@H](C)CC)c(Cl)c3)cc2)cc1.
What is the InChIKey of [(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate?
The InChIKey is AHRBDCFOTMEYSO-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H39ClO6/c1-4-6-7-8-9-10-11-25-12-14-26(15-13-25)32(36)40-28-18-16-27(17-19-28)33(37)41-29-20-21-30(31(35)22-29)34(38)39-23-24(3)5-2/h12-22,24H,4-11,23H2,1-3H3/t24-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate?
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate has a molecular weight of 579.13 g/mol, XLogP of 8.88, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate is sourced from PubChem (CID 139639564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).