[3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate

C27H20O7 — CID 100952941

IUPAC[3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC#C)cc3)c(OC)c2)cc1
InChIInChI=1S/C27H20O7/c1-4-16-31-21-10-6-19(7-11-21)26(28)33-23-14-15-24(25(18-23)30-3)34-27(29)20-8-12-22(13-9-20)32-17-5-2/h1-2,6-15,18H,16-17H2,3H3
InChIKeyQPXUAVXGROBVFY-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.16
Rot. Bonds9

About [3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate

[3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate (PubChem CID 100952941) has the molecular formula C27H20O7 and a molecular weight of 456.45 g/mol. Its IUPAC name is [3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate.

Molecular Properties

Compound Name[3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate
PubChem CID100952941
Molecular FormulaC27H20O7
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name[3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC#C)cc3)c(OC)c2)cc1
InChIInChI=1S/C27H20O7/c1-4-16-31-21-10-6-19(7-11-21)26(28)33-23-14-15-24(25(18-23)30-3)34-27(29)20-8-12-22(13-9-20)32-17-5-2/h1-2,6-15,18H,16-17H2,3H3
InChIKeyQPXUAVXGROBVFY-UHFFFAOYSA-N
XLogP4.16
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate
CID 101473497
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate
CID 100952948
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
[2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 123830023
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate?
The IUPAC name of [3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate (CID 100952941) is [3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate.
What is the SMILES notation for [3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate?
The canonical SMILES for [3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate is C#CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC#C)cc3)c(OC)c2)cc1.
What is the InChIKey of [3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate?
The InChIKey is QPXUAVXGROBVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O7/c1-4-16-31-21-10-6-19(7-11-21)26(28)33-23-14-15-24(25(18-23)30-3)34-27(29)20-8-12-22(13-9-20)32-17-5-2/h1-2,6-15,18H,16-17H2,3H3.
What are the key properties of [3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate?
[3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate has a molecular weight of 456.45 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate is sourced from PubChem (CID 100952941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).