1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate

C18H23ClO5 — CID 91722472

IUPAC1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)Oc1ccc(Cl)cc1C=O
InChIInChI=1S/C18H23ClO5/c1-3-4-5-6-13(2)23-17(21)9-10-18(22)24-16-8-7-15(19)11-14(16)12-20/h7-8,11-13H,3-6,9-10H2,1-2H3
InChIKeyRDILTAOMOJNJDS-UHFFFAOYSA-N
MW354.83 g/mol
LogP4.35
Rot. Bonds10

About 1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate

1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate (PubChem CID 91722472) has the molecular formula C18H23ClO5 and a molecular weight of 354.83 g/mol. Its IUPAC name is 1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate
PubChem CID91722472
Molecular FormulaC18H23ClO5
Molecular Weight354.83 g/mol
Exact Mass354.12
IUPAC Name1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)Oc1ccc(Cl)cc1C=O
InChIInChI=1S/C18H23ClO5/c1-3-4-5-6-13(2)23-17(21)9-10-18(22)24-16-8-7-15(19)11-14(16)12-20/h7-8,11-13H,3-6,9-10H2,1-2H3
InChIKeyRDILTAOMOJNJDS-UHFFFAOYSA-N
XLogP4.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate
CID 91709356
4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate
CID 91716171
1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate
CID 91717731
4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
CID 91712383
1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate
CID 91702718
2-(4-chloro-2-formylphenoxy)hexanamide
CID 123720613
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
(2-formyl-4-octanoylphenyl) heptanoate
CID 87349678
1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
CID 91708015
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate?
The IUPAC name of 1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate (CID 91722472) is 1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate.
What is the SMILES notation for 1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate?
The canonical SMILES for 1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate is CCCCCC(C)OC(=O)CCC(=O)Oc1ccc(Cl)cc1C=O.
What is the InChIKey of 1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate?
The InChIKey is RDILTAOMOJNJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO5/c1-3-4-5-6-13(2)23-17(21)9-10-18(22)24-16-8-7-15(19)11-14(16)12-20/h7-8,11-13H,3-6,9-10H2,1-2H3.
What are the key properties of 1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate?
1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate has a molecular weight of 354.83 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate is sourced from PubChem (CID 91722472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).