(2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

C24H22FNO4 — CID 91309824

IUPAC(2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESC[C@H](OCc1ccc(C=CCn2cccc2C(=O)c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C24H22FNO4/c1-17(24(28)29)30-16-19-8-6-18(7-9-19)4-2-14-26-15-3-5-22(26)23(27)20-10-12-21(25)13-11-20/h2-13,15,17H,14,16H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyPKFSOIYUZRQRGP-KRWDZBQOSA-N
MW407.44 g/mol
LogP4.56
Rot. Bonds9

About (2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

(2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (PubChem CID 91309824) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
PubChem CID91309824
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name(2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESC[C@H](OCc1ccc(C=CCn2cccc2C(=O)c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C24H22FNO4/c1-17(24(28)29)30-16-19-8-6-18(7-9-19)4-2-14-26-15-3-5-22(26)23(27)20-10-12-21(25)13-11-20/h2-13,15,17H,14,16H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyPKFSOIYUZRQRGP-KRWDZBQOSA-N
XLogP4.56
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The IUPAC name of (2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (CID 91309824) is (2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is C[C@H](OCc1ccc(C=CCn2cccc2C(=O)c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The InChIKey is PKFSOIYUZRQRGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-17(24(28)29)30-16-19-8-6-18(7-9-19)4-2-14-26-15-3-5-22(26)23(27)20-10-12-21(25)13-11-20/h2-13,15,17H,14,16H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
(2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid has a molecular weight of 407.44 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 91309824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).