(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid

C25H22O4 — CID 130342680

IUPAC(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid
SMILESCCc1cccc(-c2ccc(-c3ccc(OC)cc3/C=C/C(=O)O)cc2C=O)c1
InChIInChI=1S/C25H22O4/c1-3-17-5-4-6-18(13-17)24-10-7-19(14-21(24)16-26)23-11-9-22(29-2)15-20(23)8-12-25(27)28/h4-16H,3H2,1-2H3,(H,27,28)/b12-8+
InChIKeyQRYXJHSSEHHTHT-XYOKQWHBSA-N
MW386.45 g/mol
LogP5.50
Rot. Bonds7

About (E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid

(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 130342680) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid
PubChem CID130342680
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid
SMILESCCc1cccc(-c2ccc(-c3ccc(OC)cc3/C=C/C(=O)O)cc2C=O)c1
InChIInChI=1S/C25H22O4/c1-3-17-5-4-6-18(13-17)24-10-7-19(14-21(24)16-26)23-11-9-22(29-2)15-20(23)8-12-25(27)28/h4-16H,3H2,1-2H3,(H,27,28)/b12-8+
InChIKeyQRYXJHSSEHHTHT-XYOKQWHBSA-N
XLogP5.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid
CID 130342948
ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342690
ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342694
(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid
CID 87293717
5-methoxy-2-(3-methylphenyl)benzaldehyde
CID 90346664
2-(3-fluorophenyl)-5-methoxybenzaldehyde
CID 46314389
(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 88879453
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
CID 5379229
ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342940
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid (CID 130342680) is (E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid is CCc1cccc(-c2ccc(-c3ccc(OC)cc3/C=C/C(=O)O)cc2C=O)c1.
What is the InChIKey of (E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is QRYXJHSSEHHTHT-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H22O4/c1-3-17-5-4-6-18(13-17)24-10-7-19(14-21(24)16-26)23-11-9-22(29-2)15-20(23)8-12-25(27)28/h4-16H,3H2,1-2H3,(H,27,28)/b12-8+.
What are the key properties of (E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid?
(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 386.45 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 130342680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).