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

C23H21NO5 — CID 22928715

IUPAC2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESCOc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C23H21NO5/c1-28-19-11-9-18(10-12-19)23(27)21-8-4-14-24(21)13-3-6-17-5-2-7-20(15-17)29-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)/b6-3+
InChIKeyNALUVLBHFBHXBU-ZZXKWVIFSA-N
MW391.42 g/mol
LogP3.90
Rot. Bonds9

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

2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (PubChem CID 22928715) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
PubChem CID22928715
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESCOc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C23H21NO5/c1-28-19-11-9-18(10-12-19)23(27)21-8-4-14-24(21)13-3-6-17-5-2-7-20(15-17)29-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)/b6-3+
InChIKeyNALUVLBHFBHXBU-ZZXKWVIFSA-N
XLogP3.90
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (CID 22928715) is 2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is COc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The InChIKey is NALUVLBHFBHXBU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H21NO5/c1-28-19-11-9-18(10-12-19)23(27)21-8-4-14-24(21)13-3-6-17-5-2-7-20(15-17)29-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)/b6-3+.
What are the key properties of 2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid has a molecular weight of 391.42 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-[2-(4-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 22928715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).