3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride

C22H27ClO2 — CID 102210368

IUPAC3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride
SMILESCC(C)(C)c1cc(C(=O)Cl)c(OCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C22H27ClO2/c1-21(2,3)16-12-17(20(23)24)19(18(13-16)22(4,5)6)25-14-15-10-8-7-9-11-15/h7-13H,14H2,1-6H3
InChIKeyCKMWEDOAJBCWBE-UHFFFAOYSA-N
MW358.91 g/mol
LogP6.24
Rot. Bonds4

About 3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride

3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride (PubChem CID 102210368) has the molecular formula C22H27ClO2 and a molecular weight of 358.91 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride.

Molecular Properties

Compound Name3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride
PubChem CID102210368
Molecular FormulaC22H27ClO2
Molecular Weight358.91 g/mol
Exact Mass358.17
IUPAC Name3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride
SMILESCC(C)(C)c1cc(C(=O)Cl)c(OCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C22H27ClO2/c1-21(2,3)16-12-17(20(23)24)19(18(13-16)22(4,5)6)25-14-15-10-8-7-9-11-15/h7-13H,14H2,1-6H3
InChIKeyCKMWEDOAJBCWBE-UHFFFAOYSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.91
LogP ≤ 56.24
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

2,3,5-trimethyl-4-phenylmethoxybenzoyl chloride
CID 59202337
3-methoxy-2-phenylmethoxybenzoyl chloride
CID 22736875
1-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]ethanone
CID 24773453
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
2-phenylmethoxybenzoyl chloride
CID 10999355
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane
CID 89356684
(2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol
CID 102157119
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropan-1-ol
CID 59544164
5,11,17,23-tetratert-butyl-27,28-bis(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol
CID 11388780
1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol
CID 72543027

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride?
The IUPAC name of 3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride (CID 102210368) is 3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride.
What is the SMILES notation for 3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride?
The canonical SMILES for 3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride is CC(C)(C)c1cc(C(=O)Cl)c(OCc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride?
The InChIKey is CKMWEDOAJBCWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO2/c1-21(2,3)16-12-17(20(23)24)19(18(13-16)22(4,5)6)25-14-15-10-8-7-9-11-15/h7-13H,14H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride?
3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride has a molecular weight of 358.91 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride is sourced from PubChem (CID 102210368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).