[4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate

C34H39ClO7 — CID 101067918

IUPAC[4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCC)cc3)cc2)cc1Cl
InChIInChI=1S/C34H39ClO7/c1-4-6-7-8-9-10-22-39-31-20-17-28(23-30(31)35)25-11-13-26(14-12-25)34(38)42-29-18-15-27(16-19-29)33(37)41-24(3)32(36)40-21-5-2/h11-20,23-24H,4-10,21-22H2,1-3H3/t24-/m0/s1
InChIKeyUPHFQCLVUIDDNH-DEOSSOPVSA-N
MW595.13 g/mol
LogP8.46
Rot. Bonds16

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

[4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate (PubChem CID 101067918) has the molecular formula C34H39ClO7 and a molecular weight of 595.13 g/mol. Its IUPAC name is [4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
PubChem CID101067918
Molecular FormulaC34H39ClO7
Molecular Weight595.13 g/mol
Exact Mass594.24
IUPAC Name[4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCC)cc3)cc2)cc1Cl
InChIInChI=1S/C34H39ClO7/c1-4-6-7-8-9-10-22-39-31-20-17-28(23-30(31)35)25-11-13-26(14-12-25)34(38)42-29-18-15-27(16-19-29)33(37)41-24(3)32(36)40-21-5-2/h11-20,23-24H,4-10,21-22H2,1-3H3/t24-/m0/s1
InChIKeyUPHFQCLVUIDDNH-DEOSSOPVSA-N
XLogP8.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.13
LogP ≤ 58.46
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-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067922
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067920
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
CID 101068006
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[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-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?
The IUPAC name of [4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate (CID 101067918) is [4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?
The canonical SMILES for [4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCC)cc3)cc2)cc1Cl.
What is the InChIKey of [4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?
The InChIKey is UPHFQCLVUIDDNH-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H39ClO7/c1-4-6-7-8-9-10-22-39-31-20-17-28(23-30(31)35)25-11-13-26(14-12-25)34(38)42-29-18-15-27(16-19-29)33(37)41-24(3)32(36)40-21-5-2/h11-20,23-24H,4-10,21-22H2,1-3H3/t24-/m0/s1.
What are the key properties of [4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?
[4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate has a molecular weight of 595.13 g/mol, XLogP of 8.46, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate is sourced from PubChem (CID 101067918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).