4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid

C22H18N2O5 — CID 21041613

IUPAC4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cncnc2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18N2O5/c1-28-20-10-21(29-2)18(17-11-23-13-24-12-17)9-16(20)7-8-19(25)14-3-5-15(6-4-14)22(26)27/h3-13H,1-2H3,(H,26,27)/b8-7+
InChIKeyRAOZWUGCMFUQQT-BQYQJAHWSA-N
MW390.40 g/mol
LogP3.76
Rot. Bonds7

About 4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid

4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid (PubChem CID 21041613) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid
PubChem CID21041613
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cncnc2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18N2O5/c1-28-20-10-21(29-2)18(17-11-23-13-24-12-17)9-16(20)7-8-19(25)14-3-5-15(6-4-14)22(26)27/h3-13H,1-2H3,(H,26,27)/b8-7+
InChIKeyRAOZWUGCMFUQQT-BQYQJAHWSA-N
XLogP3.76
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid
CID 10173610
4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10127312
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 21041615
4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10195432
4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid
CID 142259424
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 11199403
methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate
CID 82543705
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one
CID 18178587
(E)-1-(1-methylpyrazol-4-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19543246

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid (CID 21041613) is 4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid is COc1cc(OC)c(-c2cncnc2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid?
The InChIKey is RAOZWUGCMFUQQT-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-28-20-10-21(29-2)18(17-11-23-13-24-12-17)9-16(20)7-8-19(25)14-3-5-15(6-4-14)22(26)27/h3-13H,1-2H3,(H,26,27)/b8-7+.
What are the key properties of 4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid?
4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid has a molecular weight of 390.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 21041613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).