[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate

C42H57ClO5 — CID 101068006

IUPAC[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1Cl
InChIInChI=1S/C42H57ClO5/c1-4-6-8-10-11-12-13-14-15-16-17-19-31-46-40-30-27-37(32-39(40)43)42(45)48-38-28-25-35(26-29-38)34-21-23-36(24-22-34)41(44)47-33(3)20-18-9-7-5-2/h21-30,32-33H,4-20,31H2,1-3H3
InChIKeyMXLRZVRNKWLOJN-UHFFFAOYSA-N
MW677.37 g/mol
LogP12.82
Rot. Bonds24

About [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate

[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate (PubChem CID 101068006) has the molecular formula C42H57ClO5 and a molecular weight of 677.37 g/mol. Its IUPAC name is [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
PubChem CID101068006
Molecular FormulaC42H57ClO5
Molecular Weight677.37 g/mol
Exact Mass676.39
IUPAC Name[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1Cl
InChIInChI=1S/C42H57ClO5/c1-4-6-8-10-11-12-13-14-15-16-17-19-31-46-40-30-27-37(32-39(40)43)42(45)48-38-28-25-35(26-29-38)34-21-23-36(24-22-34)41(44)47-33(3)20-18-9-7-5-2/h21-30,32-33H,4-20,31H2,1-3H3
InChIKeyMXLRZVRNKWLOJN-UHFFFAOYSA-N
XLogP12.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.37
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate
CID 102507423
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067922
[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
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480

Frequently Asked Questions

What is the IUPAC name of [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate?
The IUPAC name of [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate (CID 101068006) is [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate.
What is the SMILES notation for [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate?
The canonical SMILES for [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1Cl.
What is the InChIKey of [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate?
The InChIKey is MXLRZVRNKWLOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57ClO5/c1-4-6-8-10-11-12-13-14-15-16-17-19-31-46-40-30-27-37(32-39(40)43)42(45)48-38-28-25-35(26-29-38)34-21-23-36(24-22-34)41(44)47-33(3)20-18-9-7-5-2/h21-30,32-33H,4-20,31H2,1-3H3.
What are the key properties of [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate?
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate has a molecular weight of 677.37 g/mol, XLogP of 12.82, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate is sourced from PubChem (CID 101068006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).