2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride

C23H37ClO2 — CID 56606464

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride
SMILESCCC(CC)C(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Cl
InChIInChI=1S/C23H37ClO2/c1-9-16(10-2)20(21(24)25)26-19-14-13-17(22(5,6)11-3)15-18(19)23(7,8)12-4/h13-16,20H,9-12H2,1-8H3
InChIKeyDQKOHAGPBXPBAH-UHFFFAOYSA-N
MW381.00 g/mol
LogP7.01
Rot. Bonds10

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride (PubChem CID 56606464) has the molecular formula C23H37ClO2 and a molecular weight of 381.00 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride
PubChem CID56606464
Molecular FormulaC23H37ClO2
Molecular Weight381.00 g/mol
Exact Mass380.25
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride
SMILESCCC(CC)C(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Cl
InChIInChI=1S/C23H37ClO2/c1-9-16(10-2)20(21(24)25)26-19-14-13-17(22(5,6)11-3)15-18(19)23(7,8)12-4/h13-16,20H,9-12H2,1-8H3
InChIKeyDQKOHAGPBXPBAH-UHFFFAOYSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.00
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoyl chloride
CID 19391870
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide
CID 57239890
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride
CID 70357884
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
[2,4-bis(2-methylbutan-2-yl)phenyl] dihydrogen phosphite
CID 19899887
[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide
CID 54561887
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride (CID 56606464) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride is CCC(CC)C(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Cl.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride?
The InChIKey is DQKOHAGPBXPBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClO2/c1-9-16(10-2)20(21(24)25)26-19-14-13-17(22(5,6)11-3)15-18(19)23(7,8)12-4/h13-16,20H,9-12H2,1-8H3.
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride has a molecular weight of 381.00 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride is sourced from PubChem (CID 56606464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).