2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

C23H20ClNO4 — CID 69143520

IUPAC2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESCc1ccc(C(=O)c2cccn2CC=Cc2ccc(Cl)c(OCC(=O)O)c2)cc1
InChIInChI=1S/C23H20ClNO4/c1-16-6-9-18(10-7-16)23(28)20-5-3-13-25(20)12-2-4-17-8-11-19(24)21(14-17)29-15-22(26)27/h2-11,13-14H,12,15H2,1H3,(H,26,27)
InChIKeyUOYOGLTZOHLVLM-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.86
Rot. Bonds8

About 2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (PubChem CID 69143520) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
PubChem CID69143520
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESCc1ccc(C(=O)c2cccn2CC=Cc2ccc(Cl)c(OCC(=O)O)c2)cc1
InChIInChI=1S/C23H20ClNO4/c1-16-6-9-18(10-7-16)23(28)20-5-3-13-25(20)12-2-4-17-8-11-19(24)21(14-17)29-15-22(26)27/h2-11,13-14H,12,15H2,1H3,(H,26,27)
InChIKeyUOYOGLTZOHLVLM-UHFFFAOYSA-N
XLogP4.86
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 89258991
2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 21101220
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
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
2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid
CID 142822410
2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143420
(4-methylphenyl)-[1-[3-[4-(2H-tetrazol-5-ylmethoxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]methanone
CID 72563293
methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 90964109
2-[1-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]ethenylamino]acetaldehyde
CID 142822489
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (CID 69143520) is 2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is Cc1ccc(C(=O)c2cccn2CC=Cc2ccc(Cl)c(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The InChIKey is UOYOGLTZOHLVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-16-6-9-18(10-7-16)23(28)20-5-3-13-25(20)12-2-4-17-8-11-19(24)21(14-17)29-15-22(26)27/h2-11,13-14H,12,15H2,1H3,(H,26,27).
What are the key properties of 2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid has a molecular weight of 409.87 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 69143520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).