ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate

C17H21ClO5 — CID 156759780

IUPACditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(C=O)c(C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C17H21ClO5/c1-16(2,3)22-14(20)11-8-13(18)12(7-10(11)9-19)15(21)23-17(4,5)6/h7-9H,1-6H3
InChIKeyJGFXBRJQDISRRW-UHFFFAOYSA-N
MW340.80 g/mol
LogP4.06
Rot. Bonds3

About ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate

ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate (PubChem CID 156759780) has the molecular formula C17H21ClO5 and a molecular weight of 340.80 g/mol. Its IUPAC name is ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate
PubChem CID156759780
Molecular FormulaC17H21ClO5
Molecular Weight340.80 g/mol
Exact Mass340.11
IUPAC Nameditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(C=O)c(C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C17H21ClO5/c1-16(2,3)22-14(20)11-8-13(18)12(7-10(11)9-19)15(21)23-17(4,5)6/h7-9H,1-6H3
InChIKeyJGFXBRJQDISRRW-UHFFFAOYSA-N
XLogP4.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate
CID 156759788
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
methyl 2-chloro-5-formyl-4-hydroxybenzoate
CID 130063171
tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate
CID 164510941
tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65396935
tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate
CID 65397317
ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
CID 156782655
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
ethyl 4-bromo-2-chloro-5-formylbenzoate
CID 171006696
tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate
CID 118705233

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate (CID 156759780) is ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate is CC(C)(C)OC(=O)c1cc(C=O)c(C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate?
The InChIKey is JGFXBRJQDISRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO5/c1-16(2,3)22-14(20)11-8-13(18)12(7-10(11)9-19)15(21)23-17(4,5)6/h7-9H,1-6H3.
What are the key properties of ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate?
ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate has a molecular weight of 340.80 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 156759780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).