[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate

C33H38Cl2O5 — CID 14533682

IUPAC[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC[C@@H](C)CC)c(Cl)c3)cc2)cc1Cl
InChIInChI=1S/C33H38Cl2O5/c1-4-6-7-8-9-10-19-38-31-18-15-26(20-30(31)35)24-11-13-25(14-12-24)32(36)40-27-16-17-28(29(34)21-27)33(37)39-22-23(3)5-2/h11-18,20-21,23H,4-10,19,22H2,1-3H3/t23-/m0/s1
InChIKeyTXVOVRMUPYTBLQ-QHCPKHFHSA-N
MW585.57 g/mol
LogP9.82
Rot. Bonds15

About [(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate

[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate (PubChem CID 14533682) has the molecular formula C33H38Cl2O5 and a molecular weight of 585.57 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
PubChem CID14533682
Molecular FormulaC33H38Cl2O5
Molecular Weight585.57 g/mol
Exact Mass584.21
IUPAC Name[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC[C@@H](C)CC)c(Cl)c3)cc2)cc1Cl
InChIInChI=1S/C33H38Cl2O5/c1-4-6-7-8-9-10-19-38-31-18-15-26(20-30(31)35)24-11-13-25(14-12-24)32(36)40-27-16-17-28(29(34)21-27)33(37)39-22-23(3)5-2/h11-18,20-21,23H,4-10,19,22H2,1-3H3/t23-/m0/s1
InChIKeyTXVOVRMUPYTBLQ-QHCPKHFHSA-N
XLogP9.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.57
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
CID 14533565
2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
CID 14533563
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate
CID 101357368
[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate
CID 101213626
[4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067922
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067920
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
[4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067918
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate
CID 102342065
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of [(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate (CID 14533682) is [(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC[C@@H](C)CC)c(Cl)c3)cc2)cc1Cl.
What is the InChIKey of [(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate?
The InChIKey is TXVOVRMUPYTBLQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H38Cl2O5/c1-4-6-7-8-9-10-19-38-31-18-15-26(20-30(31)35)24-11-13-25(14-12-24)32(36)40-27-16-17-28(29(34)21-27)33(37)39-22-23(3)5-2/h11-18,20-21,23H,4-10,19,22H2,1-3H3/t23-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate?
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate has a molecular weight of 585.57 g/mol, XLogP of 9.82, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 14533682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).