2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid

C30H36O4 — CID 143039253

IUPAC2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid
SMILESCCC(C)(OC1=CC=C(OC/C(=C/c2ccc(-c3ccccc3)cc2)C(C)C)CCC1)C(=O)O
InChIInChI=1S/C30H36O4/c1-5-30(4,29(31)32)34-28-13-9-12-27(18-19-28)33-21-26(22(2)3)20-23-14-16-25(17-15-23)24-10-7-6-8-11-24/h6-8,10-11,14-20,22H,5,9,12-13,21H2,1-4H3,(H,31,32)/b26-20-
InChIKeyRPCOXWAWKYEOSH-QOMWVZHYSA-N
MW460.61 g/mol
LogP7.63
Rot. Bonds10

About 2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid

2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid (PubChem CID 143039253) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is 2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid
PubChem CID143039253
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid
SMILESCCC(C)(OC1=CC=C(OC/C(=C/c2ccc(-c3ccccc3)cc2)C(C)C)CCC1)C(=O)O
InChIInChI=1S/C30H36O4/c1-5-30(4,29(31)32)34-28-13-9-12-27(18-19-28)33-21-26(22(2)3)20-23-14-16-25(17-15-23)24-10-7-6-8-11-24/h6-8,10-11,14-20,22H,5,9,12-13,21H2,1-4H3,(H,31,32)/b26-20-
InChIKeyRPCOXWAWKYEOSH-QOMWVZHYSA-N
XLogP7.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid?
The IUPAC name of 2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid (CID 143039253) is 2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid is CCC(C)(OC1=CC=C(OC/C(=C/c2ccc(-c3ccccc3)cc2)C(C)C)CCC1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid?
The InChIKey is RPCOXWAWKYEOSH-QOMWVZHYSA-N. The full InChI is InChI=1S/C30H36O4/c1-5-30(4,29(31)32)34-28-13-9-12-27(18-19-28)33-21-26(22(2)3)20-23-14-16-25(17-15-23)24-10-7-6-8-11-24/h6-8,10-11,14-20,22H,5,9,12-13,21H2,1-4H3,(H,31,32)/b26-20-.
What are the key properties of 2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid?
2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid has a molecular weight of 460.61 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(2E)-3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]cyclohepta-1,3-dien-1-yl]oxybutanoic acid is sourced from PubChem (CID 143039253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).