(2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid

C25H23NO6 — CID 89359413

IUPAC(2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
SMILESCC[C@H](Oc1cccc(/C=C/Cn2cccc2C(=O)c2ccc3c(c2)OCO3)c1)C(=O)O
InChIInChI=1S/C25H23NO6/c1-2-21(25(28)29)32-19-8-3-6-17(14-19)7-4-12-26-13-5-9-20(26)24(27)18-10-11-22-23(15-18)31-16-30-22/h3-11,13-15,21H,2,12,16H2,1H3,(H,28,29)/b7-4+/t21-/m0/s1
InChIKeyVCZLIYVZMDZMEY-XBGMYJNYSA-N
MW433.46 g/mol
LogP4.40
Rot. Bonds9

About (2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid

(2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid (PubChem CID 89359413) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
PubChem CID89359413
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name(2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
SMILESCC[C@H](Oc1cccc(/C=C/Cn2cccc2C(=O)c2ccc3c(c2)OCO3)c1)C(=O)O
InChIInChI=1S/C25H23NO6/c1-2-21(25(28)29)32-19-8-3-6-17(14-19)7-4-12-26-13-5-9-20(26)24(27)18-10-11-22-23(15-18)31-16-30-22/h3-11,13-15,21H,2,12,16H2,1H3,(H,28,29)/b7-4+/t21-/m0/s1
InChIKeyVCZLIYVZMDZMEY-XBGMYJNYSA-N
XLogP4.40
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58863664
1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone
CID 91416130
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017
(2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
CID 89359472
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one
CID 7947642
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid
CID 142822410
[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
CID 8012668
N-(1,3-benzodioxol-5-yl)-2-phenoxybutanamide
CID 2932623
2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 77055260
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
2-(1,3-benzodioxol-4-yloxy)butanoic acid
CID 151190632

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid?
The IUPAC name of (2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid (CID 89359413) is (2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid?
The canonical SMILES for (2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid is CC[C@H](Oc1cccc(/C=C/Cn2cccc2C(=O)c2ccc3c(c2)OCO3)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid?
The InChIKey is VCZLIYVZMDZMEY-XBGMYJNYSA-N. The full InChI is InChI=1S/C25H23NO6/c1-2-21(25(28)29)32-19-8-3-6-17(14-19)7-4-12-26-13-5-9-20(26)24(27)18-10-11-22-23(15-18)31-16-30-22/h3-11,13-15,21H,2,12,16H2,1H3,(H,28,29)/b7-4+/t21-/m0/s1.
What are the key properties of (2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid?
(2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid has a molecular weight of 433.46 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid is sourced from PubChem (CID 89359413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).