[4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate

C47H54O4 — CID 58085028

IUPAC[4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C3=CC=C(c4ccc(OC(=O)c5ccc(CCCCCCCC)cc5)cc4)C3)cc2)cc1
InChIInChI=1S/C47H54O4/c1-3-5-7-9-11-13-15-36-17-21-40(22-18-36)46(48)50-44-31-27-38(28-32-44)42-25-26-43(35-42)39-29-33-45(34-30-39)51-47(49)41-23-19-37(20-24-41)16-14-12-10-8-6-4-2/h17-34H,3-16,35H2,1-2H3
InChIKeyRVPQUKNLHGUVIA-UHFFFAOYSA-N
MW682.95 g/mol
LogP12.80
Rot. Bonds20

About [4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate

[4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate (PubChem CID 58085028) has the molecular formula C47H54O4 and a molecular weight of 682.95 g/mol. Its IUPAC name is [4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate.

Molecular Properties

Compound Name[4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate
PubChem CID58085028
Molecular FormulaC47H54O4
Molecular Weight682.95 g/mol
Exact Mass682.40
IUPAC Name[4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C3=CC=C(c4ccc(OC(=O)c5ccc(CCCCCCCC)cc5)cc4)C3)cc2)cc1
InChIInChI=1S/C47H54O4/c1-3-5-7-9-11-13-15-36-17-21-40(22-18-36)46(48)50-44-31-27-38(28-32-44)42-25-26-43(35-42)39-29-33-45(34-30-39)51-47(49)41-23-19-37(20-24-41)16-14-12-10-8-6-4-2/h17-34H,3-16,35H2,1-2H3
InChIKeyRVPQUKNLHGUVIA-UHFFFAOYSA-N
XLogP12.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.95
LogP ≤ 512.80
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'}

Analyze [4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate with MolForge

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Related Compounds

(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-heptylphenyl) 4-hexanoylbenzoate
CID 86135918
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate
CID 7033411

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate?
The IUPAC name of [4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate (CID 58085028) is [4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate.
What is the SMILES notation for [4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate?
The canonical SMILES for [4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate is CCCCCCCCc1ccc(C(=O)Oc2ccc(C3=CC=C(c4ccc(OC(=O)c5ccc(CCCCCCCC)cc5)cc4)C3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate?
The InChIKey is RVPQUKNLHGUVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54O4/c1-3-5-7-9-11-13-15-36-17-21-40(22-18-36)46(48)50-44-31-27-38(28-32-44)42-25-26-43(35-42)39-29-33-45(34-30-39)51-47(49)41-23-19-37(20-24-41)16-14-12-10-8-6-4-2/h17-34H,3-16,35H2,1-2H3.
What are the key properties of [4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate?
[4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate has a molecular weight of 682.95 g/mol, XLogP of 12.80, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate is sourced from PubChem (CID 58085028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).