2-ethyl-4-(4-phenylphenyl)but-3-enoic acid

C18H18O2 — CID 70478467

IUPAC2-ethyl-4-(4-phenylphenyl)but-3-enoic acid
SMILESCCC(C=Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18O2/c1-2-15(18(19)20)11-8-14-9-12-17(13-10-14)16-6-4-3-5-7-16/h3-13,15H,2H2,1H3,(H,19,20)
InChIKeyXTNRSRUSNFNKAF-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.48
Rot. Bonds5

About 2-ethyl-4-(4-phenylphenyl)but-3-enoic acid

2-ethyl-4-(4-phenylphenyl)but-3-enoic acid (PubChem CID 70478467) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-ethyl-4-(4-phenylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-phenylphenyl)but-3-enoic acid
PubChem CID70478467
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name2-ethyl-4-(4-phenylphenyl)but-3-enoic acid
SMILESCCC(C=Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18O2/c1-2-15(18(19)20)11-8-14-9-12-17(13-10-14)16-6-4-3-5-7-16/h3-13,15H,2H2,1H3,(H,19,20)
InChIKeyXTNRSRUSNFNKAF-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
(E)-2-ethyl-4-(4-methylphenyl)-N-phenylbut-3-enamide
CID 138965403
2-[(E)-2-phenylethenyl]butanedioic acid
CID 23424304
(E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid
CID 138963796
4-oxo-5-phenyl-2-(2-phenylethenyl)pentanoic acid
CID 174386982
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
(E)-4-(4-phenylphenyl)but-3-en-2-amine
CID 83350140
(E)-N-methyl-3-(4-phenylphenyl)-N-propylprop-2-enamide
CID 18737343
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-phenylphenyl)pent-4-en-2-yl]acetamide
CID 118714809
1-phenyl-4-[(E)-3-(4-phenylphenyl)but-1-enyl]benzene
CID 102073243
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-phenylphenyl)but-3-enoic acid?
The IUPAC name of 2-ethyl-4-(4-phenylphenyl)but-3-enoic acid (CID 70478467) is 2-ethyl-4-(4-phenylphenyl)but-3-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-phenylphenyl)but-3-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-phenylphenyl)but-3-enoic acid is CCC(C=Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-phenylphenyl)but-3-enoic acid?
The InChIKey is XTNRSRUSNFNKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-2-15(18(19)20)11-8-14-9-12-17(13-10-14)16-6-4-3-5-7-16/h3-13,15H,2H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-4-(4-phenylphenyl)but-3-enoic acid?
2-ethyl-4-(4-phenylphenyl)but-3-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-phenylphenyl)but-3-enoic acid is sourced from PubChem (CID 70478467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).