phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate

C30H18O4 — CID 19869999

IUPACphenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(C#CC#Cc2ccc(C(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H18O4/c31-29(33-27-11-3-1-4-12-27)25-19-15-23(16-20-25)9-7-8-10-24-17-21-26(22-18-24)30(32)34-28-13-5-2-6-14-28/h1-6,11-22H
InChIKeyKDOYUKQTYTVFLE-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.53
Rot. Bonds4

About phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate

phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate (PubChem CID 19869999) has the molecular formula C30H18O4 and a molecular weight of 442.47 g/mol. Its IUPAC name is phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate.

Molecular Properties

Compound Namephenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
PubChem CID19869999
Molecular FormulaC30H18O4
Molecular Weight442.47 g/mol
Exact Mass442.12
IUPAC Namephenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(C#CC#Cc2ccc(C(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H18O4/c31-29(33-27-11-3-1-4-12-27)25-19-15-23(16-20-25)9-7-8-10-24-17-21-26(22-18-24)30(32)34-28-13-5-2-6-14-28/h1-6,11-22H
InChIKeyKDOYUKQTYTVFLE-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone
CID 19870024
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
phenyl 4-tert-butylbenzoate
CID 733785
(4-phenoxycarbonylphenyl)-diphenylazanium
CID 163826760

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate?
The IUPAC name of phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate (CID 19869999) is phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate.
What is the SMILES notation for phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate?
The canonical SMILES for phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate is O=C(Oc1ccccc1)c1ccc(C#CC#Cc2ccc(C(=O)Oc3ccccc3)cc2)cc1.
What is the InChIKey of phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate?
The InChIKey is KDOYUKQTYTVFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O4/c31-29(33-27-11-3-1-4-12-27)25-19-15-23(16-20-25)9-7-8-10-24-17-21-26(22-18-24)30(32)34-28-13-5-2-6-14-28/h1-6,11-22H.
What are the key properties of phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate?
phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate has a molecular weight of 442.47 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate is sourced from PubChem (CID 19869999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).