[4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate

C39H51ClO3 — CID 19847055

IUPAC[4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(CCCCC)CC4)c(Cl)c3)cc2)cc1
InChIInChI=1S/C39H51ClO3/c1-3-5-7-8-9-10-12-28-42-35-23-18-31(19-24-35)32-20-25-36(26-21-32)43-39(41)34-22-27-37(38(40)29-34)33-16-14-30(15-17-33)13-11-6-4-2/h18-27,29-30,33H,3-17,28H2,1-2H3
InChIKeyXGGAVRNVETWJNZ-UHFFFAOYSA-N
MW603.29 g/mol
LogP12.21
Rot. Bonds17

About [4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate

[4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate (PubChem CID 19847055) has the molecular formula C39H51ClO3 and a molecular weight of 603.29 g/mol. Its IUPAC name is [4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name[4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate
PubChem CID19847055
Molecular FormulaC39H51ClO3
Molecular Weight603.29 g/mol
Exact Mass602.35
IUPAC Name[4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(CCCCC)CC4)c(Cl)c3)cc2)cc1
InChIInChI=1S/C39H51ClO3/c1-3-5-7-8-9-10-12-28-42-35-23-18-31(19-24-35)32-20-25-36(26-21-32)43-39(41)34-22-27-37(38(40)29-34)33-16-14-30(15-17-33)13-11-6-4-2/h18-27,29-30,33H,3-17,28H2,1-2H3
InChIKeyXGGAVRNVETWJNZ-UHFFFAOYSA-N
XLogP12.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.29
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate
CID 88640337
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101343479
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149

Frequently Asked Questions

What is the IUPAC name of [4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of [4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate (CID 19847055) is [4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for [4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for [4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate is CCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(CCCCC)CC4)c(Cl)c3)cc2)cc1.
What is the InChIKey of [4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate?
The InChIKey is XGGAVRNVETWJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51ClO3/c1-3-5-7-8-9-10-12-28-42-35-23-18-31(19-24-35)32-20-25-36(26-21-32)43-39(41)34-22-27-37(38(40)29-34)33-16-14-30(15-17-33)13-11-6-4-2/h18-27,29-30,33H,3-17,28H2,1-2H3.
What are the key properties of [4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate?
[4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate has a molecular weight of 603.29 g/mol, XLogP of 12.21, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 19847055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).