(4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane

C28H34O2Sn — CID 173416836

IUPAC(4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane
SMILESCCc1ccc(OC(=O)C(C)=C(c2ccc(CC)cc2)c2ccc(CC)cc2)cc1.[SnH4]
InChIInChI=1S/C28H30O2.Sn.4H/c1-5-21-8-14-24(15-9-21)27(25-16-10-22(6-2)11-17-25)20(4)28(29)30-26-18-12-23(7-3)13-19-26;;;;;/h8-19H,5-7H2,1-4H3;;;;;
InChIKeyWLTBSXSFXVBACW-UHFFFAOYSA-N
MW521.29 g/mol
LogP5.35
Rot. Bonds7

About (4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane

(4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane (PubChem CID 173416836) has the molecular formula C28H34O2Sn and a molecular weight of 521.29 g/mol. Its IUPAC name is (4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane.

Molecular Properties

Compound Name(4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane
PubChem CID173416836
Molecular FormulaC28H34O2Sn
Molecular Weight521.29 g/mol
Exact Mass522.16
IUPAC Name(4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane
SMILESCCc1ccc(OC(=O)C(C)=C(c2ccc(CC)cc2)c2ccc(CC)cc2)cc1.[SnH4]
InChIInChI=1S/C28H30O2.Sn.4H/c1-5-21-8-14-24(15-9-21)27(25-16-10-22(6-2)11-17-25)20(4)28(29)30-26-18-12-23(7-3)13-19-26;;;;;/h8-19H,5-7H2,1-4H3;;;;;
InChIKeyWLTBSXSFXVBACW-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.29
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
(4-ethylphenyl) carbamate
CID 1269945
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
(4-ethylphenyl) 2-(bromomethyl)but-2-enoate
CID 71373207
(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 16592113
[4-[(4-ethylphenyl)diazenyl]phenyl] acetate
CID 4188126
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane?
The IUPAC name of (4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane (CID 173416836) is (4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane.
What is the SMILES notation for (4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane?
The canonical SMILES for (4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane is CCc1ccc(OC(=O)C(C)=C(c2ccc(CC)cc2)c2ccc(CC)cc2)cc1.[SnH4].
What is the InChIKey of (4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane?
The InChIKey is WLTBSXSFXVBACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2.Sn.4H/c1-5-21-8-14-24(15-9-21)27(25-16-10-22(6-2)11-17-25)20(4)28(29)30-26-18-12-23(7-3)13-19-26;;;;;/h8-19H,5-7H2,1-4H3;;;;;.
What are the key properties of (4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane?
(4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane has a molecular weight of 521.29 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane is sourced from PubChem (CID 173416836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).