tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate

C25H24O4 — CID 178183478

IUPACtert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2C=O)cc1
InChIInChI=1S/C25H24O4/c1-25(2,3)29-24(27)20-11-9-19(10-12-20)23-14-13-22(15-21(23)16-26)28-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3
InChIKeyPCWSWGDQFCIFEZ-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate

tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate (PubChem CID 178183478) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate
PubChem CID178183478
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Nametert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2C=O)cc1
InChIInChI=1S/C25H24O4/c1-25(2,3)29-24(27)20-11-9-19(10-12-20)23-14-13-22(15-21(23)16-26)28-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3
InChIKeyPCWSWGDQFCIFEZ-UHFFFAOYSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614
tert-butyl 4-(2-formyl-3-phenylmethoxyphenyl)benzoate
CID 178183494
tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
CID 162415496
2-[4-(difluoromethyl)phenyl]-5-phenylmethoxybenzaldehyde
CID 172651354
tert-butyl 2-(2-chlorophenyl)-5-phenylmethoxybenzoate
CID 16664137
(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid
CID 87293717
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
2-hydroxy-3-(4-phenylmethoxyphenyl)benzaldehyde
CID 53220652
CID 162139404
CID 162139404
tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
CID 66932009
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate?
The IUPAC name of tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate (CID 178183478) is tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate.
What is the SMILES notation for tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate?
The canonical SMILES for tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2C=O)cc1.
What is the InChIKey of tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate?
The InChIKey is PCWSWGDQFCIFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-25(2,3)29-24(27)20-11-9-19(10-12-20)23-14-13-22(15-21(23)16-26)28-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3.
What are the key properties of tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate?
tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate has a molecular weight of 388.46 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate is sourced from PubChem (CID 178183478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).