4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid

C27H26O5 — CID 11250190

IUPAC4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)CC(/C=C\OCc2ccccc2)COCc2ccccc2)cc1
InChIInChI=1S/C27H26O5/c28-26(24-11-13-25(14-12-24)27(29)30)17-23(20-32-19-22-9-5-2-6-10-22)15-16-31-18-21-7-3-1-4-8-21/h1-16,23H,17-20H2,(H,29,30)/b16-15-
InChIKeyPMEIZQGTFGRCNU-NXVVXOECSA-N
MW430.50 g/mol
LogP5.52
Rot. Bonds12

About 4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid

4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid (PubChem CID 11250190) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid
PubChem CID11250190
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Name4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)CC(/C=C\OCc2ccccc2)COCc2ccccc2)cc1
InChIInChI=1S/C27H26O5/c28-26(24-11-13-25(14-12-24)27(29)30)17-23(20-32-19-22-9-5-2-6-10-22)15-16-31-18-21-7-3-1-4-8-21/h1-16,23H,17-20H2,(H,29,30)/b16-15-
InChIKeyPMEIZQGTFGRCNU-NXVVXOECSA-N
XLogP5.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162307601
4-(2-formamido-2-phenylmethoxyethyl)benzoic acid
CID 57006197
4-(phenylmethoxymethoxy)benzoic acid
CID 102939337
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
(E)-3-phenylmethoxyprop-2-enoyl chloride
CID 638415
4-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 14054017
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid
CID 172841367
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
CID 67998622
4-phenylmethoxybenzoic acid
CID 68896574

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid?
The IUPAC name of 4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid (CID 11250190) is 4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid?
The canonical SMILES for 4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid is O=C(O)c1ccc(C(=O)CC(/C=C\OCc2ccccc2)COCc2ccccc2)cc1.
What is the InChIKey of 4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid?
The InChIKey is PMEIZQGTFGRCNU-NXVVXOECSA-N. The full InChI is InChI=1S/C27H26O5/c28-26(24-11-13-25(14-12-24)27(29)30)17-23(20-32-19-22-9-5-2-6-10-22)15-16-31-18-21-7-3-1-4-8-21/h1-16,23H,17-20H2,(H,29,30)/b16-15-.
What are the key properties of 4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid?
4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-phenylmethoxy-3-(phenylmethoxymethyl)pent-4-enoyl]benzoic acid is sourced from PubChem (CID 11250190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).