(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate

C34H40O4 — CID 139945725

IUPAC(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate
SMILESCCCCCCCc1ccc(-c2cc3cc(C(=O)Oc4ccc(OCCCCCC)cc4)ccc3o2)cc1
InChIInChI=1S/C34H40O4/c1-3-5-7-9-10-12-26-13-15-27(16-14-26)33-25-29-24-28(17-22-32(29)38-33)34(35)37-31-20-18-30(19-21-31)36-23-11-8-6-4-2/h13-22,24-25H,3-12,23H2,1-2H3
InChIKeyLEMOYYHMKMPOTE-UHFFFAOYSA-N
MW512.69 g/mol
LogP9.79
Rot. Bonds15

About (4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate

(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate (PubChem CID 139945725) has the molecular formula C34H40O4 and a molecular weight of 512.69 g/mol. Its IUPAC name is (4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Name(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate
PubChem CID139945725
Molecular FormulaC34H40O4
Molecular Weight512.69 g/mol
Exact Mass512.29
IUPAC Name(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate
SMILESCCCCCCCc1ccc(-c2cc3cc(C(=O)Oc4ccc(OCCCCCC)cc4)ccc3o2)cc1
InChIInChI=1S/C34H40O4/c1-3-5-7-9-10-12-26-13-15-27(16-14-26)33-25-29-24-28(17-22-32(29)38-33)34(35)37-31-20-18-30(19-21-31)36-23-11-8-6-4-2/h13-22,24-25H,3-12,23H2,1-2H3
InChIKeyLEMOYYHMKMPOTE-UHFFFAOYSA-N
XLogP9.79
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 59.79
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-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
[4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate
CID 19847100
[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
CID 102124899
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of (4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate?
The IUPAC name of (4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate (CID 139945725) is (4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate.
What is the SMILES notation for (4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate?
The canonical SMILES for (4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate is CCCCCCCc1ccc(-c2cc3cc(C(=O)Oc4ccc(OCCCCCC)cc4)ccc3o2)cc1.
What is the InChIKey of (4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate?
The InChIKey is LEMOYYHMKMPOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O4/c1-3-5-7-9-10-12-26-13-15-27(16-14-26)33-25-29-24-28(17-22-32(29)38-33)34(35)37-31-20-18-30(19-21-31)36-23-11-8-6-4-2/h13-22,24-25H,3-12,23H2,1-2H3.
What are the key properties of (4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate?
(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate has a molecular weight of 512.69 g/mol, XLogP of 9.79, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate is sourced from PubChem (CID 139945725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).