(E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid

C32H37FN2O3 — CID 175137106

IUPAC(E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid
SMILESCC1(C)CC(=C(c2ccc(/C=C/C(=O)O)cc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)CC(C)(C)C1
InChIInChI=1S/C32H37FN2O3/c1-31(2)18-24(19-32(3,4)20-31)29(22-11-8-21(9-12-22)10-15-28(36)37)23-13-14-26-25(17-23)30(33)34-35(26)27-7-5-6-16-38-27/h8-15,17,27H,5-7,16,18-20H2,1-4H3,(H,36,37)/b15-10+
InChIKeyWUSRLUMSLWOCMV-XNTDXEJSSA-N
MW516.66 g/mol
LogP8.01
Rot. Bonds5

About (E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid (PubChem CID 175137106) has the molecular formula C32H37FN2O3 and a molecular weight of 516.66 g/mol. Its IUPAC name is (E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid
PubChem CID175137106
Molecular FormulaC32H37FN2O3
Molecular Weight516.66 g/mol
Exact Mass516.28
IUPAC Name(E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid
SMILESCC1(C)CC(=C(c2ccc(/C=C/C(=O)O)cc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)CC(C)(C)C1
InChIInChI=1S/C32H37FN2O3/c1-31(2)18-24(19-32(3,4)20-31)29(22-11-8-21(9-12-22)10-15-28(36)37)23-13-14-26-25(17-23)30(33)34-35(26)27-7-5-6-16-38-27/h8-15,17,27H,5-7,16,18-20H2,1-4H3,(H,36,37)/b15-10+
InChIKeyWUSRLUMSLWOCMV-XNTDXEJSSA-N
XLogP8.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid (CID 175137106) is (E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid is CC1(C)CC(=C(c2ccc(/C=C/C(=O)O)cc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)CC(C)(C)C1.
What is the InChIKey of (E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid?
The InChIKey is WUSRLUMSLWOCMV-XNTDXEJSSA-N. The full InChI is InChI=1S/C32H37FN2O3/c1-31(2)18-24(19-32(3,4)20-31)29(22-11-8-21(9-12-22)10-15-28(36)37)23-13-14-26-25(17-23)30(33)34-35(26)27-7-5-6-16-38-27/h8-15,17,27H,5-7,16,18-20H2,1-4H3,(H,36,37)/b15-10+.
What are the key properties of (E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid has a molecular weight of 516.66 g/mol, XLogP of 8.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 175137106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).