[4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate

C40H51ClO7 — CID 101067922

IUPAC[4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCCOC(=O)[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)c(Cl)c3)cc2)cc1
InChIInChI=1S/C40H51ClO7/c1-4-6-8-10-12-14-16-28-46-38(42)30(3)47-39(43)33-21-24-35(25-22-33)48-40(44)32-19-17-31(18-20-32)34-23-26-37(36(41)29-34)45-27-15-13-11-9-7-5-2/h17-26,29-30H,4-16,27-28H2,1-3H3/t30-/m0/s1
InChIKeyQDYKFPYBBKFXCN-PMERELPUSA-N
MW679.29 g/mol
LogP10.80
Rot. Bonds22

About [4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate

[4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate (PubChem CID 101067922) has the molecular formula C40H51ClO7 and a molecular weight of 679.29 g/mol. Its IUPAC name is [4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
PubChem CID101067922
Molecular FormulaC40H51ClO7
Molecular Weight679.29 g/mol
Exact Mass678.33
IUPAC Name[4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCCOC(=O)[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)c(Cl)c3)cc2)cc1
InChIInChI=1S/C40H51ClO7/c1-4-6-8-10-12-14-16-28-46-38(42)30(3)47-39(43)33-21-24-35(25-22-33)48-40(44)32-19-17-31(18-20-32)34-23-26-37(36(41)29-34)45-27-15-13-11-9-7-5-2/h17-26,29-30H,4-16,27-28H2,1-3H3/t30-/m0/s1
InChIKeyQDYKFPYBBKFXCN-PMERELPUSA-N
XLogP10.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.29
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate
CID 101213626
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067920
[4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067918
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
CID 101068006
[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388005
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
CID 14533682
[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate
CID 101357368

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?
The IUPAC name of [4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate (CID 101067922) is [4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?
The canonical SMILES for [4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate is CCCCCCCCCOC(=O)[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)c(Cl)c3)cc2)cc1.
What is the InChIKey of [4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?
The InChIKey is QDYKFPYBBKFXCN-PMERELPUSA-N. The full InChI is InChI=1S/C40H51ClO7/c1-4-6-8-10-12-14-16-28-46-38(42)30(3)47-39(43)33-21-24-35(25-22-33)48-40(44)32-19-17-31(18-20-32)34-23-26-37(36(41)29-34)45-27-15-13-11-9-7-5-2/h17-26,29-30H,4-16,27-28H2,1-3H3/t30-/m0/s1.
What are the key properties of [4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?
[4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate has a molecular weight of 679.29 g/mol, XLogP of 10.80, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate is sourced from PubChem (CID 101067922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).