3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid

C29H25FN2O3 — CID 78168144

IUPAC3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1C(=C(c1ccccc1)C1CCC1)c1ccc2n[nH]c(F)c2c1
InChIInChI=1S/C29H25FN2O3/c1-35-25-16-18(11-15-26(33)34)10-13-22(25)28(21-12-14-24-23(17-21)29(30)32-31-24)27(20-8-5-9-20)19-6-3-2-4-7-19/h2-4,6-7,10-17,20H,5,8-9H2,1H3,(H,31,32)(H,33,34)
InChIKeyYRDOPBBEAAUYIN-UHFFFAOYSA-N
MW468.53 g/mol
LogP6.57
Rot. Bonds7

About 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid

3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 78168144) has the molecular formula C29H25FN2O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID78168144
Molecular FormulaC29H25FN2O3
Molecular Weight468.53 g/mol
Exact Mass468.18
IUPAC Name3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1C(=C(c1ccccc1)C1CCC1)c1ccc2n[nH]c(F)c2c1
InChIInChI=1S/C29H25FN2O3/c1-35-25-16-18(11-15-26(33)34)10-13-22(25)28(21-12-14-24-23(17-21)29(30)32-31-24)27(20-8-5-9-20)19-6-3-2-4-7-19/h2-4,6-7,10-17,20H,5,8-9H2,1H3,(H,31,32)(H,33,34)
InChIKeyYRDOPBBEAAUYIN-UHFFFAOYSA-N
XLogP6.57
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid (CID 78168144) is 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1C(=C(c1ccccc1)C1CCC1)c1ccc2n[nH]c(F)c2c1.
What is the InChIKey of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is YRDOPBBEAAUYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O3/c1-35-25-16-18(11-15-26(33)34)10-13-22(25)28(21-12-14-24-23(17-21)29(30)32-31-24)27(20-8-5-9-20)19-6-3-2-4-7-19/h2-4,6-7,10-17,20H,5,8-9H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid?
3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 468.53 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 78168144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).