(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid

C25H30N2O3 — CID 10112018

IUPAC(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid
SMILESCCOc1c(-c2n[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H30N2O3/c1-7-30-25-19(15(4)5)12-18(14(2)3)13-21(25)24-20-11-17(16(6)10-23(28)29)8-9-22(20)26-27-24/h8-15H,7H2,1-6H3,(H,26,27)(H,28,29)/b16-10+
InChIKeyLWXJNLCQFQPZKN-MHWRWJLKSA-N
MW406.53 g/mol
LogP6.36
Rot. Bonds7

About (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid

(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid (PubChem CID 10112018) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid
PubChem CID10112018
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid
SMILESCCOc1c(-c2n[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H30N2O3/c1-7-30-25-19(15(4)5)12-18(14(2)3)13-21(25)24-20-11-17(16(6)10-23(28)29)8-9-22(20)26-27-24/h8-15H,7H2,1-6H3,(H,26,27)(H,28,29)/b16-10+
InChIKeyLWXJNLCQFQPZKN-MHWRWJLKSA-N
XLogP6.36
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid (CID 10112018) is (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid is CCOc1c(-c2n[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid?
The InChIKey is LWXJNLCQFQPZKN-MHWRWJLKSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-7-30-25-19(15(4)5)12-18(14(2)3)13-21(25)24-20-11-17(16(6)10-23(28)29)8-9-22(20)26-27-24/h8-15H,7H2,1-6H3,(H,26,27)(H,28,29)/b16-10+.
What are the key properties of (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid?
(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid has a molecular weight of 406.53 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1H-indazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 10112018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).