[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone

C21H18ClNO2 — CID 89258991

IUPAC[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2ccc(Cl)c(O)c2)cc1
InChIInChI=1S/C21H18ClNO2/c1-15-6-9-17(10-7-15)21(25)19-5-3-13-23(19)12-2-4-16-8-11-18(22)20(24)14-16/h2-11,13-14,24H,12H2,1H3/b4-2+
InChIKeyCKMADPDMOACBKF-DUXPYHPUSA-N
MW351.83 g/mol
LogP5.10
Rot. Bonds5

About [1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone

[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone (PubChem CID 89258991) has the molecular formula C21H18ClNO2 and a molecular weight of 351.83 g/mol. Its IUPAC name is [1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
PubChem CID89258991
Molecular FormulaC21H18ClNO2
Molecular Weight351.83 g/mol
Exact Mass351.10
IUPAC Name[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2ccc(Cl)c(O)c2)cc1
InChIInChI=1S/C21H18ClNO2/c1-15-6-9-17(10-7-15)21(25)19-5-3-13-23(19)12-2-4-16-8-11-18(22)20(24)14-16/h2-11,13-14,24H,12H2,1H3/b4-2+
InChIKeyCKMADPDMOACBKF-DUXPYHPUSA-N
XLogP5.10
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.83
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143520
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017
2-[1-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]ethenylamino]acetaldehyde
CID 142822489
2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
CID 85065123
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
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
methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 90964109
(4-methylphenyl)-[1-[3-[4-(2H-tetrazol-5-ylmethoxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]methanone
CID 72563293
[1-[(2-hydroxyphenyl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 71083233
(4-chlorophenyl)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methanone
CID 177375481

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone (CID 89258991) is [1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cccn2C/C=C/c2ccc(Cl)c(O)c2)cc1.
What is the InChIKey of [1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is CKMADPDMOACBKF-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H18ClNO2/c1-15-6-9-17(10-7-15)21(25)19-5-3-13-23(19)12-2-4-16-8-11-18(22)20(24)14-16/h2-11,13-14,24H,12H2,1H3/b4-2+.
What are the key properties of [1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 351.83 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 89258991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).