(E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid

C26H34O2 — CID 142130405

IUPAC(E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid
SMILESCCCCc1ccc(C(C)Cc2ccc(/C=C/C(=O)O)cc2)c(CCCC)c1
InChIInChI=1S/C26H34O2/c1-4-6-8-22-14-16-25(24(19-22)9-7-5-2)20(3)18-23-12-10-21(11-13-23)15-17-26(27)28/h10-17,19-20H,4-9,18H2,1-3H3,(H,27,28)/b17-15+
InChIKeyMGVZGRLCMNJZBW-BMRADRMJSA-N
MW378.56 g/mol
LogP6.82
Rot. Bonds11

About (E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid (PubChem CID 142130405) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is (E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid
PubChem CID142130405
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name(E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid
SMILESCCCCc1ccc(C(C)Cc2ccc(/C=C/C(=O)O)cc2)c(CCCC)c1
InChIInChI=1S/C26H34O2/c1-4-6-8-22-14-16-25(24(19-22)9-7-5-2)20(3)18-23-12-10-21(11-13-23)15-17-26(27)28/h10-17,19-20H,4-9,18H2,1-3H3,(H,27,28)/b17-15+
InChIKeyMGVZGRLCMNJZBW-BMRADRMJSA-N
XLogP6.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[3-propyl-4-[1-(4-propylphenyl)propan-2-yl]phenyl]butan-2-one
CID 142130444
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(E)-3-(2-butyl-4-formylphenyl)prop-2-enoic acid
CID 87227911
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
3-(2,4-dibutylphenyl)prop-2-enamide
CID 175009231
2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid
CID 141255140
3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid
CID 20989085
3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 76908750
3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid
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(E)-4-(4-butylphenyl)but-3-enoic acid
CID 95442446
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
2,4-dibutyl-N-(2,4-dibutylphenyl)aniline
CID 139628924

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid (CID 142130405) is (E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid is CCCCc1ccc(C(C)Cc2ccc(/C=C/C(=O)O)cc2)c(CCCC)c1.
What is the InChIKey of (E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid?
The InChIKey is MGVZGRLCMNJZBW-BMRADRMJSA-N. The full InChI is InChI=1S/C26H34O2/c1-4-6-8-22-14-16-25(24(19-22)9-7-5-2)20(3)18-23-12-10-21(11-13-23)15-17-26(27)28/h10-17,19-20H,4-9,18H2,1-3H3,(H,27,28)/b17-15+.
What are the key properties of (E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid has a molecular weight of 378.56 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 142130405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).