[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate

C32H34N2O3 — CID 174699348

IUPAC[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccc(OCCCCCC)cc1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C32H34N2O3/c1-4-7-8-11-20-36-26-17-14-23(15-18-26)27(5-2)32(24-16-19-29-25(21-24)22-33-34-29)28-12-9-10-13-30(28)37-31(35)6-3/h6,9-10,12-19,21-22H,3-5,7-8,11,20H2,1-2H3,(H,33,34)/b32-27+
InChIKeyYQSSOWDTRYKPCS-QVAGMWBUSA-N
MW494.64 g/mol
LogP7.98
Rot. Bonds12

About [2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate

[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate (PubChem CID 174699348) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is [2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
PubChem CID174699348
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccc(OCCCCCC)cc1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C32H34N2O3/c1-4-7-8-11-20-36-26-17-14-23(15-18-26)27(5-2)32(24-16-19-29-25(21-24)22-33-34-29)28-12-9-10-13-30(28)37-31(35)6-3/h6,9-10,12-19,21-22H,3-5,7-8,11,20H2,1-2H3,(H,33,34)/b32-27+
InChIKeyYQSSOWDTRYKPCS-QVAGMWBUSA-N
XLogP7.98
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-1-(1H-indazol-5-yl)-2-(4-methylphenyl)but-1-enyl]phenyl] prop-2-enoate
CID 174686933
[2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate
CID 174686819
[2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686977
[2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174699298
(E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one
CID 158067412
4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol
CID 149496652
[2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174686826
3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793350
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(E)-3-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802597
5-[(E)-2-(2-methoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole
CID 141327801

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate (CID 174699348) is [2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccc(OCCCCCC)cc1)c1ccc2[nH]ncc2c1.
What is the InChIKey of [2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The InChIKey is YQSSOWDTRYKPCS-QVAGMWBUSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-4-7-8-11-20-36-26-17-14-23(15-18-26)27(5-2)32(24-16-19-29-25(21-24)22-33-34-29)28-12-9-10-13-30(28)37-31(35)6-3/h6,9-10,12-19,21-22H,3-5,7-8,11,20H2,1-2H3,(H,33,34)/b32-27+.
What are the key properties of [2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate has a molecular weight of 494.64 g/mol, XLogP of 7.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174699348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).