4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol

C27H28N2O2 — CID 149496652

IUPAC4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol
SMILESCCCCOc1ccc(/C(=C(/CC)c2ccc3[nH]ncc3c2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H28N2O2/c1-3-5-16-31-24-13-8-20(9-14-24)27(19-6-11-23(30)12-7-19)25(4-2)21-10-15-26-22(17-21)18-28-29-26/h6-15,17-18,30H,3-5,16H2,1-2H3,(H,28,29)/b27-25-
InChIKeyZGEAEVROXQUXID-RFBIWTDZSA-N
MW412.53 g/mol
LogP6.82
Rot. Bonds8

About 4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol

4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol (PubChem CID 149496652) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol
PubChem CID149496652
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol
SMILESCCCCOc1ccc(/C(=C(/CC)c2ccc3[nH]ncc3c2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H28N2O2/c1-3-5-16-31-24-13-8-20(9-14-24)27(19-6-11-23(30)12-7-19)25(4-2)21-10-15-26-22(17-21)18-28-29-26/h6-15,17-18,30H,3-5,16H2,1-2H3,(H,28,29)/b27-25-
InChIKeyZGEAEVROXQUXID-RFBIWTDZSA-N
XLogP6.82
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793350
(E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one
CID 158067412
(E)-3-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802597
2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid
CID 155285953
[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174699348
4-[4-(4-dodecoxyphenyl)hex-3-en-3-yl]phenol
CID 72958463
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66803330
4-[2-[4-(4-hydroxybutoxy)phenyl]-1-(4-hydroxyphenyl)but-1-enyl]phenol
CID 16743767
5-[(Z)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]-1H-indazole
CID 141327784
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
5-[(E)-2-(2-methoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole
CID 141327801
4-[(E)-1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
CID 73386689

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol (CID 149496652) is 4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol is CCCCOc1ccc(/C(=C(/CC)c2ccc3[nH]ncc3c2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol?
The InChIKey is ZGEAEVROXQUXID-RFBIWTDZSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-3-5-16-31-24-13-8-20(9-14-24)27(19-6-11-23(30)12-7-19)25(4-2)21-10-15-26-22(17-21)18-28-29-26/h6-15,17-18,30H,3-5,16H2,1-2H3,(H,28,29)/b27-25-.
What are the key properties of 4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol?
4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol has a molecular weight of 412.53 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol is sourced from PubChem (CID 149496652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).