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

C24H23NO5 — CID 21101220

IUPAC2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESCOc1c(/C=C/Cn2cccc2C(=O)c2ccc(C)cc2)cccc1OCC(=O)O
InChIInChI=1S/C24H23NO5/c1-17-10-12-18(13-11-17)23(28)20-8-5-15-25(20)14-4-7-19-6-3-9-21(24(19)29-2)30-16-22(26)27/h3-13,15H,14,16H2,1-2H3,(H,26,27)/b7-4+
InChIKeyMFRTVJNAMKGXAP-QPJJXVBHSA-N
MW405.45 g/mol
LogP4.21
Rot. Bonds9

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

2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (PubChem CID 21101220) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
PubChem CID21101220
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESCOc1c(/C=C/Cn2cccc2C(=O)c2ccc(C)cc2)cccc1OCC(=O)O
InChIInChI=1S/C24H23NO5/c1-17-10-12-18(13-11-17)23(28)20-8-5-15-25(20)14-4-7-19-6-3-9-21(24(19)29-2)30-16-22(26)27/h3-13,15H,14,16H2,1-2H3,(H,26,27)/b7-4+
InChIKeyMFRTVJNAMKGXAP-QPJJXVBHSA-N
XLogP4.21
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid
CID 21101254
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017
(4-methylphenyl)-[1-[3-[4-(2H-tetrazol-5-ylmethoxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]methanone
CID 72563293
2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid
CID 72563265
[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 89258991
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460
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-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
CID 85065123
methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 90964109
2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143653

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (CID 21101220) is 2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is COc1c(/C=C/Cn2cccc2C(=O)c2ccc(C)cc2)cccc1OCC(=O)O.
What is the InChIKey of 2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The InChIKey is MFRTVJNAMKGXAP-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H23NO5/c1-17-10-12-18(13-11-17)23(28)20-8-5-15-25(20)14-4-7-19-6-3-9-21(24(19)29-2)30-16-22(26)27/h3-13,15H,14,16H2,1-2H3,(H,26,27)/b7-4+.
What are the key properties of 2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid has a molecular weight of 405.45 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 21101220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).