carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate

C18H16O5 — CID 123884420

IUPACcarbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1.O=C=O
InChIInChI=1S/C17H16O3.CO2/c1-3-12-19-15-10-6-14(7-11-15)17(18)20-16-8-4-13(2)5-9-16;2-1-3/h3-11H,1,12H2,2H3;
InChIKeyGMLKIRCYTNXINS-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.20
Rot. Bonds5

About carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate

carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate (PubChem CID 123884420) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Namecarbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate
PubChem CID123884420
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namecarbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1.O=C=O
InChIInChI=1S/C17H16O3.CO2/c1-3-12-19-15-10-6-14(7-11-15)17(18)20-16-8-4-13(2)5-9-16;2-1-3/h3-11H,1,12H2,2H3;
InChIKeyGMLKIRCYTNXINS-UHFFFAOYSA-N
XLogP3.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate?
The IUPAC name of carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate (CID 123884420) is carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate.
What is the SMILES notation for carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate?
The canonical SMILES for carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate?
The InChIKey is GMLKIRCYTNXINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3.CO2/c1-3-12-19-15-10-6-14(7-11-15)17(18)20-16-8-4-13(2)5-9-16;2-1-3/h3-11H,1,12H2,2H3;.
What are the key properties of carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate?
carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate has a molecular weight of 312.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate is sourced from PubChem (CID 123884420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).