4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride

C24H29ClO — CID 21318438

IUPAC4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
SMILESCCCCCc1ccc(C2CCC(c3ccc(C(=O)Cl)cc3)CC2)cc1
InChIInChI=1S/C24H29ClO/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(25)26/h6-9,14-17,20-21H,2-5,10-13H2,1H3
InChIKeySMNPEDPBNQWKMZ-UHFFFAOYSA-N
MW368.95 g/mol
LogP7.24
Rot. Bonds7

About 4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride

4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride (PubChem CID 21318438) has the molecular formula C24H29ClO and a molecular weight of 368.95 g/mol. Its IUPAC name is 4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride.

Molecular Properties

Compound Name4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
PubChem CID21318438
Molecular FormulaC24H29ClO
Molecular Weight368.95 g/mol
Exact Mass368.19
IUPAC Name4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
SMILESCCCCCc1ccc(C2CCC(c3ccc(C(=O)Cl)cc3)CC2)cc1
InChIInChI=1S/C24H29ClO/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(25)26/h6-9,14-17,20-21H,2-5,10-13H2,1H3
InChIKeySMNPEDPBNQWKMZ-UHFFFAOYSA-N
XLogP7.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.95
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 59931186
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-(4-fluorocyclohexyl)-4-heptylbenzene
CID 22123877
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
2-[4-(4-pentylphenyl)cyclohexyl]propane-1,3-diol
CID 134244308
2-[4-(4-butylphenyl)piperidin-1-yl]acetyl chloride
CID 141237410
1-(4-fluorocyclohexyl)-4-(4-pentylphenyl)benzene
CID 22123952
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride?
The IUPAC name of 4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride (CID 21318438) is 4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride.
What is the SMILES notation for 4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride?
The canonical SMILES for 4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride is CCCCCc1ccc(C2CCC(c3ccc(C(=O)Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride?
The InChIKey is SMNPEDPBNQWKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(25)26/h6-9,14-17,20-21H,2-5,10-13H2,1H3.
What are the key properties of 4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride?
4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride has a molecular weight of 368.95 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride is sourced from PubChem (CID 21318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).