(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate

C30H34F2O4 — CID 19771459

IUPAC(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C30H34F2O4/c1-3-5-7-9-20-34-24-14-16-25(17-15-24)36-30(33)23-12-10-22(11-13-23)26-18-19-27(29(32)28(26)31)35-21-8-6-4-2/h10-19H,3-9,20-21H2,1-2H3
InChIKeyPZWOWOHJHMHTQQ-UHFFFAOYSA-N
MW496.59 g/mol
LogP8.38
Rot. Bonds14

About (4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate

(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate (PubChem CID 19771459) has the molecular formula C30H34F2O4 and a molecular weight of 496.59 g/mol. Its IUPAC name is (4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
PubChem CID19771459
Molecular FormulaC30H34F2O4
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC Name(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C30H34F2O4/c1-3-5-7-9-20-34-24-14-16-25(17-15-24)36-30(33)23-12-10-22(11-13-23)26-18-19-27(29(32)28(26)31)35-21-8-6-4-2/h10-19H,3-9,20-21H2,1-2H3
InChIKeyPZWOWOHJHMHTQQ-UHFFFAOYSA-N
XLogP8.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
CID 10676494
CID 10676494
[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
1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 71442474
[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
CID 89430936
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate
CID 23542849

Frequently Asked Questions

What is the IUPAC name of (4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate?
The IUPAC name of (4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate (CID 19771459) is (4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate.
What is the SMILES notation for (4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate?
The canonical SMILES for (4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate is CCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2)cc1.
What is the InChIKey of (4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate?
The InChIKey is PZWOWOHJHMHTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2O4/c1-3-5-7-9-20-34-24-14-16-25(17-15-24)36-30(33)23-12-10-22(11-13-23)26-18-19-27(29(32)28(26)31)35-21-8-6-4-2/h10-19H,3-9,20-21H2,1-2H3.
What are the key properties of (4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate?
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate has a molecular weight of 496.59 g/mol, XLogP of 8.38, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate is sourced from PubChem (CID 19771459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).