5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid

C21H22O5 — CID 54262561

IUPAC5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid
SMILESO=C(O)CC=CCOC(CCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H22O5/c22-20(23)8-4-5-15-26-19(21(24)25)14-11-16-9-12-18(13-10-16)17-6-2-1-3-7-17/h1-7,9-10,12-13,19H,8,11,14-15H2,(H,22,23)(H,24,25)
InChIKeyRENSDPUKUSRXAB-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.79
Rot. Bonds10

About 5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid

5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid (PubChem CID 54262561) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid.

Molecular Properties

Compound Name5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid
PubChem CID54262561
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid
SMILESO=C(O)CC=CCOC(CCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H22O5/c22-20(23)8-4-5-15-26-19(21(24)25)14-11-16-9-12-18(13-10-16)17-6-2-1-3-7-17/h1-7,9-10,12-13,19H,8,11,14-15H2,(H,22,23)(H,24,25)
InChIKeyRENSDPUKUSRXAB-UHFFFAOYSA-N
XLogP3.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
2-(2-aminoethoxy)-4-phenylbutanoic acid
CID 82352626
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
(2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid
CID 59214928
[3-carboxy-4-hydroxy-6-(4-phenylphenyl)hexyl]azanide;rutherfordium
CID 89244514
5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid
CID 19922227
2-[2-(2-aminoethoxy)ethoxy]-4-(4-methylphenyl)butanoic acid
CID 82352836
(2R)-2-[(4-phenylphenyl)methoxy]propanoic acid
CID 104875216
2-methyl-4-phenylbutanoic acid
CID 66896591
5-(4-phenylphenyl)-2-phosphonopentanoic acid
CID 10065452
N-[(2S)-4-(4-phenylphenyl)butan-2-yl]formamide
CID 163300543

Frequently Asked Questions

What is the IUPAC name of 5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid?
The IUPAC name of 5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid (CID 54262561) is 5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid.
What is the SMILES notation for 5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid?
The canonical SMILES for 5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid is O=C(O)CC=CCOC(CCc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid?
The InChIKey is RENSDPUKUSRXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c22-20(23)8-4-5-15-26-19(21(24)25)14-11-16-9-12-18(13-10-16)17-6-2-1-3-7-17/h1-7,9-10,12-13,19H,8,11,14-15H2,(H,22,23)(H,24,25).
What are the key properties of 5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid?
5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid has a molecular weight of 354.40 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid is sourced from PubChem (CID 54262561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).