1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate

C19H27ClO4 — CID 91715983

IUPAC1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H27ClO4/c1-4-5-17(14(2)3)24-19(22)11-10-18(21)23-13-12-15-6-8-16(20)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3
InChIKeyVFMOXKXOTSYBHL-UHFFFAOYSA-N
MW354.87 g/mol
LogP4.57
Rot. Bonds10

About 1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate

1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate (PubChem CID 91715983) has the molecular formula C19H27ClO4 and a molecular weight of 354.87 g/mol. Its IUPAC name is 1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
PubChem CID91715983
Molecular FormulaC19H27ClO4
Molecular Weight354.87 g/mol
Exact Mass354.16
IUPAC Name1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H27ClO4/c1-4-5-17(14(2)3)24-19(22)11-10-18(21)23-13-12-15-6-8-16(20)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3
InChIKeyVFMOXKXOTSYBHL-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91719159
1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91704442
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
CID 91729008
4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
CID 91710210
4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
CID 91703220
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91733710
2-phenylethyl 4-methylpentanoate
CID 69256004
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
2-(4-chlorophenyl)ethyl carbamate
CID 90103604
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The IUPAC name of 1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate (CID 91715983) is 1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate.
What is the SMILES notation for 1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The canonical SMILES for 1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate is CCCC(OC(=O)CCC(=O)OCCc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The InChIKey is VFMOXKXOTSYBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO4/c1-4-5-17(14(2)3)24-19(22)11-10-18(21)23-13-12-15-6-8-16(20)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3.
What are the key properties of 1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate?
1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate has a molecular weight of 354.87 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate is sourced from PubChem (CID 91715983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).