(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid

C27H27NO4 — CID 10432785

IUPAC(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1ccc(OCc2ccccc2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C27H27NO4/c1-28(17-16-21-8-4-2-5-9-21)26(29)19-23-12-14-25(24(18-23)13-15-27(30)31)32-20-22-10-6-3-7-11-22/h2-15,18H,16-17,19-20H2,1H3,(H,30,31)/b15-13+
InChIKeyOJCXKYYTVACLIO-FYWRMAATSA-N
MW429.52 g/mol
LogP4.61
Rot. Bonds10

About (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid

(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid (PubChem CID 10432785) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid
PubChem CID10432785
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1ccc(OCc2ccccc2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C27H27NO4/c1-28(17-16-21-8-4-2-5-9-21)26(29)19-23-12-14-25(24(18-23)13-15-27(30)31)32-20-22-10-6-3-7-11-22/h2-15,18H,16-17,19-20H2,1H3,(H,30,31)/b15-13+
InChIKeyOJCXKYYTVACLIO-FYWRMAATSA-N
XLogP4.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid (CID 10432785) is (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid is CN(CCc1ccccc1)C(=O)Cc1ccc(OCc2ccccc2)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid?
The InChIKey is OJCXKYYTVACLIO-FYWRMAATSA-N. The full InChI is InChI=1S/C27H27NO4/c1-28(17-16-21-8-4-2-5-9-21)26(29)19-23-12-14-25(24(18-23)13-15-27(30)31)32-20-22-10-6-3-7-11-22/h2-15,18H,16-17,19-20H2,1H3,(H,30,31)/b15-13+.
What are the key properties of (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid?
(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid has a molecular weight of 429.52 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 10432785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).