[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate

C29H26O6 — CID 20645802

IUPAC[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate
SMILESCC#Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C29H26O6/c1-4-6-21-7-9-23(10-8-21)28(31)34-26-17-13-24(14-18-26)29(32)35-25-15-11-22(12-16-25)27(30)33-19-20(3)5-2/h7-18,20H,5,19H2,1-3H3
InChIKeyOTIFPCNEFJYBPX-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.70
Rot. Bonds8

About [4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate

[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate (PubChem CID 20645802) has the molecular formula C29H26O6 and a molecular weight of 470.52 g/mol. Its IUPAC name is [4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate
PubChem CID20645802
Molecular FormulaC29H26O6
Molecular Weight470.52 g/mol
Exact Mass470.17
IUPAC Name[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate
SMILESCC#Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C29H26O6/c1-4-6-21-7-9-23(10-8-21)28(31)34-26-17-13-24(14-18-26)29(32)35-25-15-11-22(12-16-25)27(30)33-19-20(3)5-2/h7-18,20H,5,19H2,1-3H3
InChIKeyOTIFPCNEFJYBPX-UHFFFAOYSA-N
XLogP5.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14645456
2-methylbutyl 4-iodobenzoate
CID 71343005
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate
CID 170080398
4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate
CID 101036368

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate?
The IUPAC name of [4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate (CID 20645802) is [4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate.
What is the SMILES notation for [4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate?
The canonical SMILES for [4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate is CC#Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate?
The InChIKey is OTIFPCNEFJYBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O6/c1-4-6-21-7-9-23(10-8-21)28(31)34-26-17-13-24(14-18-26)29(32)35-25-15-11-22(12-16-25)27(30)33-19-20(3)5-2/h7-18,20H,5,19H2,1-3H3.
What are the key properties of [4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate?
[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate has a molecular weight of 470.52 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate is sourced from PubChem (CID 20645802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).