(2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid

C31H29NO4 — CID 11598153

IUPAC(2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2ccc(CO[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H29NO4/c1-23-11-17-27(18-12-23)30(33)28-10-6-20-32(28)19-5-9-24-13-15-26(16-14-24)22-36-29(31(34)35)21-25-7-3-2-4-8-25/h2-18,20,29H,19,21-22H2,1H3,(H,34,35)/b9-5+/t29-/m0/s1
InChIKeyHSYYGPDMVWXPFW-BEPDLPRFSA-N
MW479.58 g/mol
LogP5.95
Rot. Bonds11

About (2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid

(2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid (PubChem CID 11598153) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid
PubChem CID11598153
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Name(2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2ccc(CO[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H29NO4/c1-23-11-17-27(18-12-23)30(33)28-10-6-20-32(28)19-5-9-24-13-15-26(16-14-24)22-36-29(31(34)35)21-25-7-3-2-4-8-25/h2-18,20,29H,19,21-22H2,1H3,(H,34,35)/b9-5+/t29-/m0/s1
InChIKeyHSYYGPDMVWXPFW-BEPDLPRFSA-N
XLogP5.95
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid (CID 11598153) is (2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid is Cc1ccc(C(=O)c2cccn2C/C=C/c2ccc(CO[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid?
The InChIKey is HSYYGPDMVWXPFW-BEPDLPRFSA-N. The full InChI is InChI=1S/C31H29NO4/c1-23-11-17-27(18-12-23)30(33)28-10-6-20-32(28)19-5-9-24-13-15-26(16-14-24)22-36-29(31(34)35)21-25-7-3-2-4-8-25/h2-18,20,29H,19,21-22H2,1H3,(H,34,35)/b9-5+/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid?
(2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid has a molecular weight of 479.58 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 11598153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).