4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid

C23H26O4 — CID 67802475

IUPAC4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
SMILESCCCCOc1ccc(/C=C/C(=O)c2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C23H26O4/c1-2-3-17-27-21-14-9-19(10-15-21)11-16-22(24)20-12-7-18(8-13-20)5-4-6-23(25)26/h7-16H,2-6,17H2,1H3,(H,25,26)/b16-11+
InChIKeyNLONSKRAZAKSBJ-LFIBNONCSA-N
MW366.46 g/mol
LogP5.17
Rot. Bonds11

About 4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid

4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid (PubChem CID 67802475) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
PubChem CID67802475
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
SMILESCCCCOc1ccc(/C=C/C(=O)c2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C23H26O4/c1-2-3-17-27-21-14-9-19(10-15-21)11-16-22(24)20-12-7-18(8-13-20)5-4-6-23(25)26/h7-16H,2-6,17H2,1H3,(H,25,26)/b16-11+
InChIKeyNLONSKRAZAKSBJ-LFIBNONCSA-N
XLogP5.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802477
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid (CID 67802475) is 4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid is CCCCOc1ccc(/C=C/C(=O)c2ccc(CCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid?
The InChIKey is NLONSKRAZAKSBJ-LFIBNONCSA-N. The full InChI is InChI=1S/C23H26O4/c1-2-3-17-27-21-14-9-19(10-15-21)11-16-22(24)20-12-7-18(8-13-20)5-4-6-23(25)26/h7-16H,2-6,17H2,1H3,(H,25,26)/b16-11+.
What are the key properties of 4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid?
4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid has a molecular weight of 366.46 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid is sourced from PubChem (CID 67802475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).