(2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

C27H29NO4 — CID 11654903

IUPAC(2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESCC(C)c1ccc(C(=O)c2cccn2C/C=C/c2ccc(CO[C@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C27H29NO4/c1-19(2)23-12-14-24(15-13-23)26(29)25-7-5-17-28(25)16-4-6-21-8-10-22(11-9-21)18-32-20(3)27(30)31/h4-15,17,19-20H,16,18H2,1-3H3,(H,30,31)/b6-4+/t20-/m1/s1
InChIKeyBYTQZHXPBDCCFZ-PEAOBZDDSA-N
MW431.53 g/mol
LogP5.55
Rot. Bonds10

About (2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

(2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (PubChem CID 11654903) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
PubChem CID11654903
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESCC(C)c1ccc(C(=O)c2cccn2C/C=C/c2ccc(CO[C@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C27H29NO4/c1-19(2)23-12-14-24(15-13-23)26(29)25-7-5-17-28(25)16-4-6-21-8-10-22(11-9-21)18-32-20(3)27(30)31/h4-15,17,19-20H,16,18H2,1-3H3,(H,30,31)/b6-4+/t20-/m1/s1
InChIKeyBYTQZHXPBDCCFZ-PEAOBZDDSA-N
XLogP5.55
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The IUPAC name of (2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (CID 11654903) is (2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is CC(C)c1ccc(C(=O)c2cccn2C/C=C/c2ccc(CO[C@H](C)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The InChIKey is BYTQZHXPBDCCFZ-PEAOBZDDSA-N. The full InChI is InChI=1S/C27H29NO4/c1-19(2)23-12-14-24(15-13-23)26(29)25-7-5-17-28(25)16-4-6-21-8-10-22(11-9-21)18-32-20(3)27(30)31/h4-15,17,19-20H,16,18H2,1-3H3,(H,30,31)/b6-4+/t20-/m1/s1.
What are the key properties of (2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
(2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid has a molecular weight of 431.53 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(E)-3-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 11654903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).