4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid

C30H32O4 — CID 70316089

IUPAC4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid
SMILESCCCOc1ccccc1/C=C/C(CCc1ccc(C(C)=O)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H32O4/c1-3-20-34-29-7-5-4-6-27(29)17-12-24(21-25-13-18-28(19-14-25)30(32)33)9-8-23-10-15-26(16-11-23)22(2)31/h4-7,10-19,24H,3,8-9,20-21H2,1-2H3,(H,32,33)/b17-12+
InChIKeyVXOSNGXJGHLJOF-SFQUDFHCSA-N
MW456.58 g/mol
LogP6.88
Rot. Bonds12

About 4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid

4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid (PubChem CID 70316089) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is 4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid
PubChem CID70316089
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid
SMILESCCCOc1ccccc1/C=C/C(CCc1ccc(C(C)=O)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H32O4/c1-3-20-34-29-7-5-4-6-27(29)17-12-24(21-25-13-18-28(19-14-25)30(32)33)9-8-23-10-15-26(16-11-23)22(2)31/h4-7,10-19,24H,3,8-9,20-21H2,1-2H3,(H,32,33)/b17-12+
InChIKeyVXOSNGXJGHLJOF-SFQUDFHCSA-N
XLogP6.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid with MolForge

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Related Compounds

4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210618
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437415
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid
CID 59180487
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437432
4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid
CID 68709405
4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210706
4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210586

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid (CID 70316089) is 4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid is CCCOc1ccccc1/C=C/C(CCc1ccc(C(C)=O)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid?
The InChIKey is VXOSNGXJGHLJOF-SFQUDFHCSA-N. The full InChI is InChI=1S/C30H32O4/c1-3-20-34-29-7-5-4-6-27(29)17-12-24(21-25-13-18-28(19-14-25)30(32)33)9-8-23-10-15-26(16-11-23)22(2)31/h4-7,10-19,24H,3,8-9,20-21H2,1-2H3,(H,32,33)/b17-12+.
What are the key properties of 4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid?
4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid has a molecular weight of 456.58 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid is sourced from PubChem (CID 70316089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).