[2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate

C22H25ClO5 — CID 54505250

IUPAC[2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate
SMILESCCCCCCCCOc1ccc(-c2cccc(C(=O)Cl)c2OC(=O)O)cc1
InChIInChI=1S/C22H25ClO5/c1-2-3-4-5-6-7-15-27-17-13-11-16(12-14-17)18-9-8-10-19(21(23)24)20(18)28-22(25)26/h8-14H,2-7,15H2,1H3,(H,25,26)
InChIKeyYFFLKLDHBPCEIJ-UHFFFAOYSA-N
MW404.89 g/mol
LogP6.53
Rot. Bonds11

About [2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate

[2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate (PubChem CID 54505250) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is [2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate
PubChem CID54505250
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Name[2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate
SMILESCCCCCCCCOc1ccc(-c2cccc(C(=O)Cl)c2OC(=O)O)cc1
InChIInChI=1S/C22H25ClO5/c1-2-3-4-5-6-7-15-27-17-13-11-16(12-14-17)18-9-8-10-19(21(23)24)20(18)28-22(25)26/h8-14H,2-7,15H2,1H3,(H,25,26)
InChIKeyYFFLKLDHBPCEIJ-UHFFFAOYSA-N
XLogP6.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-decoxyphenyl)benzoic acid
CID 19898368
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-(2-decoxyphenyl)benzoyl chloride
CID 88506217
2-decoxy-6-phenylbenzoyl chloride
CID 54019687
2-(4-propoxyphenyl)benzoic acid
CID 62802761
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
(4-hexoxyphenyl) 2-chlorobenzoate
CID 4230058
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
(2,6-diphenylphenyl) hexyl carbonate
CID 121296956
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of [2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate?
The IUPAC name of [2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate (CID 54505250) is [2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate?
The canonical SMILES for [2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate is CCCCCCCCOc1ccc(-c2cccc(C(=O)Cl)c2OC(=O)O)cc1.
What is the InChIKey of [2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate?
The InChIKey is YFFLKLDHBPCEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO5/c1-2-3-4-5-6-7-15-27-17-13-11-16(12-14-17)18-9-8-10-19(21(23)24)20(18)28-22(25)26/h8-14H,2-7,15H2,1H3,(H,25,26).
What are the key properties of [2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate?
[2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate has a molecular weight of 404.89 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 54505250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).