2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid

C25H25NO4 — CID 10158017

IUPAC2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C25H25NO4/c1-18-11-13-20(14-12-18)23(27)22-10-6-16-26(22)15-5-8-19-7-4-9-21(17-19)30-25(2,3)24(28)29/h4-14,16-17H,15H2,1-3H3,(H,28,29)/b8-5+
InChIKeyUIZHVAUNGHLEMB-VMPITWQZSA-N
MW403.48 g/mol
LogP4.98
Rot. Bonds8

About 2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid

2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (PubChem CID 10158017) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
PubChem CID10158017
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C25H25NO4/c1-18-11-13-20(14-12-18)23(27)22-10-6-16-26(22)15-5-8-19-7-4-9-21(17-19)30-25(2,3)24(28)29/h4-14,16-17H,15H2,1-3H3,(H,28,29)/b8-5+
InChIKeyUIZHVAUNGHLEMB-VMPITWQZSA-N
XLogP4.98
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863607
2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
CID 85065123
tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
CID 58863622
[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 89258991
2-[1-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]ethenylamino]acetaldehyde
CID 142822489
2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143520
2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid
CID 142822410
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460
(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58863664
(2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
CID 89359472

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (CID 10158017) is 2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?
The InChIKey is UIZHVAUNGHLEMB-VMPITWQZSA-N. The full InChI is InChI=1S/C25H25NO4/c1-18-11-13-20(14-12-18)23(27)22-10-6-16-26(22)15-5-8-19-7-4-9-21(17-19)30-25(2,3)24(28)29/h4-14,16-17H,15H2,1-3H3,(H,28,29)/b8-5+.
What are the key properties of 2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 10158017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).