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

C25H31ClO5 — CID 14533580

IUPAC[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC[C@@H](C)CC)cc2Cl)cc1
InChIInChI=1S/C25H31ClO5/c1-4-6-7-8-15-29-21-12-9-19(10-13-21)25(28)31-23-14-11-20(16-22(23)26)24(27)30-17-18(3)5-2/h9-14,16,18H,4-8,15,17H2,1-3H3/t18-/m0/s1
InChIKeyMZJXQBMIBAPMKK-SFHVURJKSA-N
MW446.97 g/mol
LogP6.72
Rot. Bonds12

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

[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate (PubChem CID 14533580) has the molecular formula C25H31ClO5 and a molecular weight of 446.97 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
PubChem CID14533580
Molecular FormulaC25H31ClO5
Molecular Weight446.97 g/mol
Exact Mass446.19
IUPAC Name[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC[C@@H](C)CC)cc2Cl)cc1
InChIInChI=1S/C25H31ClO5/c1-4-6-7-8-15-29-21-12-9-19(10-13-21)25(28)31-23-14-11-20(16-22(23)26)24(27)30-17-18(3)5-2/h9-14,16,18H,4-8,15,17H2,1-3H3/t18-/m0/s1
InChIKeyMZJXQBMIBAPMKK-SFHVURJKSA-N
XLogP6.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.97
LogP ≤ 56.72
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-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate
CID 102342065
2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
CID 14533565
2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
CID 14533563
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 70358635
[4-(2-methylbutoxy)phenyl] 3-chloro-4-(4-undec-10-enoxybenzoyl)oxybenzoate
CID 67732326
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
CID 14533682
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate
CID 101357368

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate?
The IUPAC name of [(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate (CID 14533580) is [(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC[C@@H](C)CC)cc2Cl)cc1.
What is the InChIKey of [(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate?
The InChIKey is MZJXQBMIBAPMKK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31ClO5/c1-4-6-7-8-15-29-21-12-9-19(10-13-21)25(28)31-23-14-11-20(16-22(23)26)24(27)30-17-18(3)5-2/h9-14,16,18H,4-8,15,17H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate?
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate has a molecular weight of 446.97 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate is sourced from PubChem (CID 14533580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).