methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate

C26H27NO4 — CID 90964109

IUPACmethyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
SMILESCOC(=O)[C@@H](C)OCc1ccc(C=CCn2cccc2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27NO4/c1-19-8-14-23(15-9-19)25(28)24-7-5-17-27(24)16-4-6-21-10-12-22(13-11-21)18-31-20(2)26(29)30-3/h4-15,17,20H,16,18H2,1-3H3/t20-/m1/s1
InChIKeyQGTPYNTZTQWLGD-HXUWFJFHSA-N
MW417.51 g/mol
LogP4.82
Rot. Bonds9

About methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate

methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate (PubChem CID 90964109) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
PubChem CID90964109
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namemethyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
SMILESCOC(=O)[C@@H](C)OCc1ccc(C=CCn2cccc2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27NO4/c1-19-8-14-23(15-9-19)25(28)24-7-5-17-27(24)16-4-6-21-10-12-22(13-11-21)18-31-20(2)26(29)30-3/h4-15,17,20H,16,18H2,1-3H3/t20-/m1/s1
InChIKeyQGTPYNTZTQWLGD-HXUWFJFHSA-N
XLogP4.82
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460
2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid
CID 72563265
(4-methylphenyl)-[1-[3-[4-(2H-tetrazol-5-ylmethoxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]methanone
CID 72563293
(2R)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)imidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 11258210
2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone
CID 142995366
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 89258991
(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 91215007
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 59430929
2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
CID 85065123
2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143520

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The IUPAC name of methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate (CID 90964109) is methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The canonical SMILES for methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate is COC(=O)[C@@H](C)OCc1ccc(C=CCn2cccc2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The InChIKey is QGTPYNTZTQWLGD-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27NO4/c1-19-8-14-23(15-9-19)25(28)24-7-5-17-27(24)16-4-6-21-10-12-22(13-11-21)18-31-20(2)26(29)30-3/h4-15,17,20H,16,18H2,1-3H3/t20-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate has a molecular weight of 417.51 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate is sourced from PubChem (CID 90964109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).