[(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate

C32H32Cl4O6 — CID 71127936

IUPAC[(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate
SMILESCCCCOc1c(Cl)cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2cc(Cl)c(OCCCC)c(Cl)c2)cc1Cl
InChIInChI=1S/C32H32Cl4O6/c1-3-5-11-39-29-23(33)13-21(14-24(29)34)31(37)41-27-17-19-9-7-8-10-20(19)18-28(27)42-32(38)22-15-25(35)30(26(36)16-22)40-12-6-4-2/h7-10,13-16,27-28H,3-6,11-12,17-18H2,1-2H3/t27-,28+
InChIKeyLCGRRHSMYBDBFX-HNRBIFIRSA-N
MW654.41 g/mol
LogP9.21
Rot. Bonds12

About [(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate

[(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate (PubChem CID 71127936) has the molecular formula C32H32Cl4O6 and a molecular weight of 654.41 g/mol. Its IUPAC name is [(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate
PubChem CID71127936
Molecular FormulaC32H32Cl4O6
Molecular Weight654.41 g/mol
Exact Mass652.10
IUPAC Name[(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate
SMILESCCCCOc1c(Cl)cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2cc(Cl)c(OCCCC)c(Cl)c2)cc1Cl
InChIInChI=1S/C32H32Cl4O6/c1-3-5-11-39-29-23(33)13-21(14-24(29)34)31(37)41-27-17-19-9-7-8-10-20(19)18-28(27)42-32(38)22-15-25(35)30(26(36)16-22)40-12-6-4-2/h7-10,13-16,27-28H,3-6,11-12,17-18H2,1-2H3/t27-,28+
InChIKeyLCGRRHSMYBDBFX-HNRBIFIRSA-N
XLogP9.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.41
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate
CID 158024063
(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate
CID 18848445
4-butoxy-3,5-dichlorobenzoyl chloride
CID 87280604
S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate
CID 18848365
4-butoxy-3,5-dichlorophenol
CID 91234331
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684131
cyclopropyl-(3,5-dichloro-4-propoxyphenyl)methanone
CID 82550728
4-butoxy-3-chloro-5-ethoxy-N'-phenylbenzohydrazide
CID 78774711
[(2R,3S)-6-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2R,3S)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate
CID 160638500
4-butoxy-3,5-dichloro-N-(3,4-dichlorophenyl)benzamide
CID 18848325
ethyl 4-[(4-butoxy-3,5-dichlorobenzoyl)amino]benzoate
CID 18848348
4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
CID 2954169

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate?
The IUPAC name of [(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate (CID 71127936) is [(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate.
What is the SMILES notation for [(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate?
The canonical SMILES for [(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate is CCCCOc1c(Cl)cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2cc(Cl)c(OCCCC)c(Cl)c2)cc1Cl.
What is the InChIKey of [(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate?
The InChIKey is LCGRRHSMYBDBFX-HNRBIFIRSA-N. The full InChI is InChI=1S/C32H32Cl4O6/c1-3-5-11-39-29-23(33)13-21(14-24(29)34)31(37)41-27-17-19-9-7-8-10-20(19)18-28(27)42-32(38)22-15-25(35)30(26(36)16-22)40-12-6-4-2/h7-10,13-16,27-28H,3-6,11-12,17-18H2,1-2H3/t27-,28+.
What are the key properties of [(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate?
[(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate has a molecular weight of 654.41 g/mol, XLogP of 9.21, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate is sourced from PubChem (CID 71127936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).