[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate

C36H30O6 — CID 102093369

IUPAC[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
SMILESC#CCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCCCC#C)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H30O6/c1-3-5-7-25-39-31-17-13-29(14-18-31)35(37)41-33-21-9-27(10-22-33)28-11-23-34(24-12-28)42-36(38)30-15-19-32(20-16-30)40-26-8-6-4-2/h1-2,9-24H,5-8,25-26H2
InChIKeyMLCVHKHLHJKDCY-UHFFFAOYSA-N
MW558.63 g/mol
LogP7.38
Rot. Bonds13

About [4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate

[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate (PubChem CID 102093369) has the molecular formula C36H30O6 and a molecular weight of 558.63 g/mol. Its IUPAC name is [4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate.

Molecular Properties

Compound Name[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
PubChem CID102093369
Molecular FormulaC36H30O6
Molecular Weight558.63 g/mol
Exact Mass558.20
IUPAC Name[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
SMILESC#CCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCCCC#C)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H30O6/c1-3-5-7-25-39-31-17-13-29(14-18-31)35(37)41-33-21-9-27(10-22-33)28-11-23-34(24-12-28)42-36(38)30-15-19-32(20-16-30)40-26-8-6-4-2/h1-2,9-24H,5-8,25-26H2
InChIKeyMLCVHKHLHJKDCY-UHFFFAOYSA-N
XLogP7.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
CID 71601135
[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate
CID 102100017
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
CID 67639962
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
[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-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate?
The IUPAC name of [4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate (CID 102093369) is [4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate.
What is the SMILES notation for [4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate?
The canonical SMILES for [4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate is C#CCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCCCC#C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate?
The InChIKey is MLCVHKHLHJKDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O6/c1-3-5-7-25-39-31-17-13-29(14-18-31)35(37)41-33-21-9-27(10-22-33)28-11-23-34(24-12-28)42-36(38)30-15-19-32(20-16-30)40-26-8-6-4-2/h1-2,9-24H,5-8,25-26H2.
What are the key properties of [4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate?
[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate has a molecular weight of 558.63 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate is sourced from PubChem (CID 102093369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).