4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride

C32H36Cl2O2 — CID 54457056

IUPAC4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride
SMILESCCCCCCc1cc(-c2ccc(C(=O)Cl)cc2)c(CCCCCC)cc1-c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C32H36Cl2O2/c1-3-5-7-9-11-27-21-30(24-15-19-26(20-16-24)32(34)36)28(12-10-8-6-4-2)22-29(27)23-13-17-25(18-14-23)31(33)35/h13-22H,3-12H2,1-2H3
InChIKeyWYXZHKFHGMFQRS-UHFFFAOYSA-N
MW523.54 g/mol
LogP10.02
Rot. Bonds14

About 4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride

4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride (PubChem CID 54457056) has the molecular formula C32H36Cl2O2 and a molecular weight of 523.54 g/mol. Its IUPAC name is 4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride.

Molecular Properties

Compound Name4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride
PubChem CID54457056
Molecular FormulaC32H36Cl2O2
Molecular Weight523.54 g/mol
Exact Mass522.21
IUPAC Name4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride
SMILESCCCCCCc1cc(-c2ccc(C(=O)Cl)cc2)c(CCCCCC)cc1-c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C32H36Cl2O2/c1-3-5-7-9-11-27-21-30(24-15-19-26(20-16-24)32(34)36)28(12-10-8-6-4-2)22-29(27)23-13-17-25(18-14-23)31(33)35/h13-22H,3-12H2,1-2H3
InChIKeyWYXZHKFHGMFQRS-UHFFFAOYSA-N
XLogP10.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-decyl-4-hydroxyphenyl)benzoic acid
CID 70357774
3-dodecyl-4-phenylbenzoic acid
CID 19933758
3-nitro-4-pentylbenzoyl chloride
CID 21484502
CID 177430922
CID 177430922
1-bromo-4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
CID 169036195
3,4-didodecylbenzoic acid
CID 71073316
5-ethyl-2-(3-hydroxypropyl)-4-(4-nonylphenyl)phenol
CID 155425375
3-decoxy-4-phenylbenzoyl chloride
CID 139626660
1,4-bis[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexylbenzene;1-[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexyl-4-[4-(4-methylphenyl)phenyl]benzene;1-[4-(2,4-dimethylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene;1-[4-(2-ethyl-4-methylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene
CID 159383327
2-heptadecylterephthalic acid
CID 19597057
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
2-tetradecylpyridine-4-carbonyl chloride
CID 154124340

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride?
The IUPAC name of 4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride (CID 54457056) is 4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride.
What is the SMILES notation for 4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride?
The canonical SMILES for 4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride is CCCCCCc1cc(-c2ccc(C(=O)Cl)cc2)c(CCCCCC)cc1-c1ccc(C(=O)Cl)cc1.
What is the InChIKey of 4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride?
The InChIKey is WYXZHKFHGMFQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2O2/c1-3-5-7-9-11-27-21-30(24-15-19-26(20-16-24)32(34)36)28(12-10-8-6-4-2)22-29(27)23-13-17-25(18-14-23)31(33)35/h13-22H,3-12H2,1-2H3.
What are the key properties of 4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride?
4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride has a molecular weight of 523.54 g/mol, XLogP of 10.02, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride is sourced from PubChem (CID 54457056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).