2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid

C24H21ClN2O4 — CID 142822461

IUPAC2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid
SMILESCc1ccc(C(=O)c2c(Cl)ccn2C/C=C/c2cccc(C(=O)NCC(=O)O)c2)cc1
InChIInChI=1S/C24H21ClN2O4/c1-16-7-9-18(10-8-16)23(30)22-20(25)11-13-27(22)12-3-5-17-4-2-6-19(14-17)24(31)26-15-21(28)29/h2-11,13-14H,12,15H2,1H3,(H,26,31)(H,28,29)/b5-3+
InChIKeyABUYHCUOUUTQOR-HWKANZROSA-N
MW436.90 g/mol
LogP4.21
Rot. Bonds8

About 2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid

2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid (PubChem CID 142822461) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid
PubChem CID142822461
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid
SMILESCc1ccc(C(=O)c2c(Cl)ccn2C/C=C/c2cccc(C(=O)NCC(=O)O)c2)cc1
InChIInChI=1S/C24H21ClN2O4/c1-16-7-9-18(10-8-16)23(30)22-20(25)11-13-27(22)12-3-5-17-4-2-6-19(14-17)24(31)26-15-21(28)29/h2-11,13-14H,12,15H2,1H3,(H,26,31)(H,28,29)/b5-3+
InChIKeyABUYHCUOUUTQOR-HWKANZROSA-N
XLogP4.21
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 89359499
2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid
CID 167457740
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-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid
CID 138465537
[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 89258991
2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
CID 118144306
2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid
CID 142822410
2-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]acetic acid
CID 90870302
(2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid
CID 142822630
N,N-dimethylformamide;2-[[3-[(Z)-hex-1-enyl]benzoyl]amino]acetic acid
CID 144855446
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid (CID 142822461) is 2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid is Cc1ccc(C(=O)c2c(Cl)ccn2C/C=C/c2cccc(C(=O)NCC(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid?
The InChIKey is ABUYHCUOUUTQOR-HWKANZROSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-16-7-9-18(10-8-16)23(30)22-20(25)11-13-27(22)12-3-5-17-4-2-6-19(14-17)24(31)26-15-21(28)29/h2-11,13-14H,12,15H2,1H3,(H,26,31)(H,28,29)/b5-3+.
What are the key properties of 2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid?
2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid has a molecular weight of 436.90 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 142822461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).