(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid

C28H21NO4 — CID 87293717

IUPAC(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid
SMILESO=Cc1cc(-c2ccc(OCc3ccccc3)cc2/C=C/C(=O)O)ccc1-c1cccnc1
InChIInChI=1S/C28H21NO4/c30-18-24-15-21(8-11-27(24)23-7-4-14-29-17-23)26-12-10-25(16-22(26)9-13-28(31)32)33-19-20-5-2-1-3-6-20/h1-18H,19H2,(H,31,32)/b13-9+
InChIKeyXIEYOFUDULFRAH-UKTHLTGXSA-N
MW435.48 g/mol
LogP5.90
Rot. Bonds8

About (E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid

(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid (PubChem CID 87293717) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is (E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid
PubChem CID87293717
Molecular FormulaC28H21NO4
Molecular Weight435.48 g/mol
Exact Mass435.15
IUPAC Name(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid
SMILESO=Cc1cc(-c2ccc(OCc3ccccc3)cc2/C=C/C(=O)O)ccc1-c1cccnc1
InChIInChI=1S/C28H21NO4/c30-18-24-15-21(8-11-27(24)23-7-4-14-29-17-23)26-12-10-25(16-22(26)9-13-28(31)32)33-19-20-5-2-1-3-6-20/h1-18H,19H2,(H,31,32)/b13-9+
InChIKeyXIEYOFUDULFRAH-UKTHLTGXSA-N
XLogP5.90
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate
CID 88943025
(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid
CID 130342680
tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183478
2-phenylmethoxy-3-pyridin-3-ylbenzaldehyde
CID 22444385
2-[4-(difluoromethyl)phenyl]-5-phenylmethoxybenzaldehyde
CID 172651354
[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate
CID 134229858
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
2-phenylmethoxy-4-pyridin-3-ylbenzoic acid
CID 66989978
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 53229665

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid (CID 87293717) is (E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid is O=Cc1cc(-c2ccc(OCc3ccccc3)cc2/C=C/C(=O)O)ccc1-c1cccnc1.
What is the InChIKey of (E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid?
The InChIKey is XIEYOFUDULFRAH-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H21NO4/c30-18-24-15-21(8-11-27(24)23-7-4-14-29-17-23)26-12-10-25(16-22(26)9-13-28(31)32)33-19-20-5-2-1-3-6-20/h1-18H,19H2,(H,31,32)/b13-9+.
What are the key properties of (E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid?
(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid has a molecular weight of 435.48 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 87293717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).