(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid

C23H21NO5 — CID 58863664

IUPAC(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cccc(/C=C/Cn2cccc2C(=O)c2cccc(O)c2)c1)C(=O)O
InChIInChI=1S/C23H21NO5/c1-16(23(27)28)29-20-10-2-6-17(14-20)7-4-12-24-13-5-11-21(24)22(26)18-8-3-9-19(25)15-18/h2-11,13-16,25H,12H2,1H3,(H,27,28)/b7-4+/t16-/m0/s1
InChIKeyZVKXABOXEUYRCR-RRGWEWPQSA-N
MW391.42 g/mol
LogP3.99
Rot. Bonds8

About (2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid

(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (PubChem CID 58863664) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
PubChem CID58863664
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cccc(/C=C/Cn2cccc2C(=O)c2cccc(O)c2)c1)C(=O)O
InChIInChI=1S/C23H21NO5/c1-16(23(27)28)29-20-10-2-6-17(14-20)7-4-12-24-13-5-11-21(24)22(26)18-8-3-9-19(25)15-18/h2-11,13-16,25H,12H2,1H3,(H,27,28)/b7-4+/t16-/m0/s1
InChIKeyZVKXABOXEUYRCR-RRGWEWPQSA-N
XLogP3.99
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 91617281
(2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 90930678
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
(2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
CID 89359413
(2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 89359499
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017
2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863607
2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143420
(2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid
CID 142822556
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460
(2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
CID 89359472
2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
CID 85065123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (CID 58863664) is (2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is C[C@H](Oc1cccc(/C=C/Cn2cccc2C(=O)c2cccc(O)c2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?
The InChIKey is ZVKXABOXEUYRCR-RRGWEWPQSA-N. The full InChI is InChI=1S/C23H21NO5/c1-16(23(27)28)29-20-10-2-6-17(14-20)7-4-12-24-13-5-11-21(24)22(26)18-8-3-9-19(25)15-18/h2-11,13-16,25H,12H2,1H3,(H,27,28)/b7-4+/t16-/m0/s1.
What are the key properties of (2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?
(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid has a molecular weight of 391.42 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 58863664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).