(2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid

C29H28N2O4 — CID 89331017

IUPAC(2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid
SMILESCC[C@@H](OC/C=C/c1ccc(Cn2nc(C(=O)c3ccc(C)cc3)c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C29H28N2O4/c1-3-26(29(33)34)35-18-6-7-21-12-14-22(15-13-21)19-31-25-9-5-4-8-24(25)27(30-31)28(32)23-16-10-20(2)11-17-23/h4-17,26H,3,18-19H2,1-2H3,(H,33,34)/b7-6+/t26-/m1/s1
InChIKeyBEQJPPSWPDIJAS-HFPKFUSDSA-N
MW468.55 g/mol
LogP5.52
Rot. Bonds10

About (2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid

(2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid (PubChem CID 89331017) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid
PubChem CID89331017
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name(2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid
SMILESCC[C@@H](OC/C=C/c1ccc(Cn2nc(C(=O)c3ccc(C)cc3)c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C29H28N2O4/c1-3-26(29(33)34)35-18-6-7-21-12-14-22(15-13-21)19-31-25-9-5-4-8-24(25)27(30-31)28(32)23-16-10-20(2)11-17-23/h4-17,26H,3,18-19H2,1-2H3,(H,33,34)/b7-6+/t26-/m1/s1
InChIKeyBEQJPPSWPDIJAS-HFPKFUSDSA-N
XLogP5.52
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid?
The IUPAC name of (2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid (CID 89331017) is (2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid.
What is the SMILES notation for (2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid?
The canonical SMILES for (2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid is CC[C@@H](OC/C=C/c1ccc(Cn2nc(C(=O)c3ccc(C)cc3)c3ccccc32)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid?
The InChIKey is BEQJPPSWPDIJAS-HFPKFUSDSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-3-26(29(33)34)35-18-6-7-21-12-14-22(15-13-21)19-31-25-9-5-4-8-24(25)27(30-31)28(32)23-16-10-20(2)11-17-23/h4-17,26H,3,18-19H2,1-2H3,(H,33,34)/b7-6+/t26-/m1/s1.
What are the key properties of (2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid?
(2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid has a molecular weight of 468.55 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid is sourced from PubChem (CID 89331017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).