(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate

C27H22O4 — CID 58987380

IUPAC(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(C(=O)Oc3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C27H22O4/c1-3-5-20-10-18-25(19-11-20)31-27(29)23-14-8-21(9-15-23)6-7-22-12-16-24(17-13-22)30-26(28)4-2/h4,8-19H,2-3,5H2,1H3
InChIKeyGJBPDZVWVWOTQA-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.35
Rot. Bonds6

About (4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate

(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate (PubChem CID 58987380) has the molecular formula C27H22O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
PubChem CID58987380
Molecular FormulaC27H22O4
Molecular Weight410.47 g/mol
Exact Mass410.15
IUPAC Name(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(C(=O)Oc3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C27H22O4/c1-3-5-20-10-18-25(19-11-20)31-27(29)23-14-8-21(9-15-23)6-7-22-12-16-24(17-13-22)30-26(28)4-2/h4,8-19H,2-3,5H2,1H3
InChIKeyGJBPDZVWVWOTQA-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
CID 145128075
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
CID 19027320
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
CID 20751934
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134597376
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
CID 67827261
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(4-butylphenyl) prop-2-enoate
CID 23635599

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate?
The IUPAC name of (4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate (CID 58987380) is (4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate.
What is the SMILES notation for (4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate?
The canonical SMILES for (4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate is C=CC(=O)Oc1ccc(C#Cc2ccc(C(=O)Oc3ccc(CCC)cc3)cc2)cc1.
What is the InChIKey of (4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate?
The InChIKey is GJBPDZVWVWOTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O4/c1-3-5-20-10-18-25(19-11-20)31-27(29)23-14-8-21(9-15-23)6-7-22-12-16-24(17-13-22)30-26(28)4-2/h4,8-19H,2-3,5H2,1H3.
What are the key properties of (4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate?
(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate has a molecular weight of 410.47 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 58987380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).