2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone

C26H29NO4 — CID 142995366

IUPAC2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone
SMILESC=Cc1ccc(COC(C)C(=O)O)cc1.CCn1cccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15NO.C12H14O3/c1-3-15-10-4-5-13(15)14(16)12-8-6-11(2)7-9-12;1-3-10-4-6-11(7-5-10)8-15-9(2)12(13)14/h4-10H,3H2,1-2H3;3-7,9H,1,8H2,2H3,(H,13,14)
InChIKeyQWJKJUUNIAZZJB-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.37
Rot. Bonds8

About 2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone

2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone (PubChem CID 142995366) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone
PubChem CID142995366
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone
SMILESC=Cc1ccc(COC(C)C(=O)O)cc1.CCn1cccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15NO.C12H14O3/c1-3-15-10-4-5-13(15)14(16)12-8-6-11(2)7-9-12;1-3-10-4-6-11(7-5-10)8-15-9(2)12(13)14/h4-10H,3H2,1-2H3;3-7,9H,1,8H2,2H3,(H,13,14)
InChIKeyQWJKJUUNIAZZJB-UHFFFAOYSA-N
XLogP5.37
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid
CID 72563265
methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 90964109
(2R)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)imidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 11258210
(1-ethylpyrrol-2-yl)-phenylmethanone
CID 23048985
(4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone
CID 23117004
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460
(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 91215007
(4-chlorophenyl)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methanone
CID 177375481
(2R)-2-[(4-phenylphenyl)methoxy]propanoic acid
CID 104875216
[1-[(4-iodophenyl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 59430754
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
(4-methylphenyl)-[1-[3-[4-(2H-tetrazol-5-ylmethoxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]methanone
CID 72563293

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone?
The IUPAC name of 2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone (CID 142995366) is 2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for 2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone?
The canonical SMILES for 2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone is C=Cc1ccc(COC(C)C(=O)O)cc1.CCn1cccc1C(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone?
The InChIKey is QWJKJUUNIAZZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.C12H14O3/c1-3-15-10-4-5-13(15)14(16)12-8-6-11(2)7-9-12;1-3-10-4-6-11(7-5-10)8-15-9(2)12(13)14/h4-10H,3H2,1-2H3;3-7,9H,1,8H2,2H3,(H,13,14).
What are the key properties of 2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone?
2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone has a molecular weight of 419.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 142995366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).