ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate

C31H36O4 — CID 72763352

IUPACethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(OCC(=Cc2ccc(-c3ccccc3)cc2)C(C)C)cc1
InChIInChI=1S/C31H36O4/c1-6-31(5,30(32)33-7-2)35-29-19-17-28(18-20-29)34-22-27(23(3)4)21-24-13-15-26(16-14-24)25-11-9-8-10-12-25/h8-21,23H,6-7,22H2,1-5H3
InChIKeyPMUGEJXWXWSHTQ-UHFFFAOYSA-N
MW472.63 g/mol
LogP7.58
Rot. Bonds11

About ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate

ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate (PubChem CID 72763352) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate
PubChem CID72763352
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Nameethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(OCC(=Cc2ccc(-c3ccccc3)cc2)C(C)C)cc1
InChIInChI=1S/C31H36O4/c1-6-31(5,30(32)33-7-2)35-29-19-17-28(18-20-29)34-22-27(23(3)4)21-24-13-15-26(16-14-24)25-11-9-8-10-12-25/h8-21,23H,6-7,22H2,1-5H3
InChIKeyPMUGEJXWXWSHTQ-UHFFFAOYSA-N
XLogP7.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate (CID 72763352) is ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate is CCOC(=O)C(C)(CC)Oc1ccc(OCC(=Cc2ccc(-c3ccccc3)cc2)C(C)C)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate?
The InChIKey is PMUGEJXWXWSHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4/c1-6-31(5,30(32)33-7-2)35-29-19-17-28(18-20-29)34-22-27(23(3)4)21-24-13-15-26(16-14-24)25-11-9-8-10-12-25/h8-21,23H,6-7,22H2,1-5H3.
What are the key properties of ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate?
ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate has a molecular weight of 472.63 g/mol, XLogP of 7.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate is sourced from PubChem (CID 72763352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).