[4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol

C31H28N2O3 — CID 158489376

IUPAC[4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol
SMILESCOc1cc(OCc2ccc(CO)cc2)ccc1/C=C/c1cc(/C=C/c2ccc3c(c2)CC=C3)n[nH]1
InChIInChI=1S/C31H28N2O3/c1-35-31-19-30(36-21-24-7-5-23(20-34)6-8-24)16-13-26(31)12-15-29-18-28(32-33-29)14-10-22-9-11-25-3-2-4-27(25)17-22/h2-3,5-19,34H,4,20-21H2,1H3,(H,32,33)/b14-10+,15-12+
InChIKeyHIMSOVVKVHWJJW-VDQVFBMKSA-N
MW476.58 g/mol
LogP6.40
Rot. Bonds9

About [4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol

[4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol (PubChem CID 158489376) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is [4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol
PubChem CID158489376
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name[4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol
SMILESCOc1cc(OCc2ccc(CO)cc2)ccc1/C=C/c1cc(/C=C/c2ccc3c(c2)CC=C3)n[nH]1
InChIInChI=1S/C31H28N2O3/c1-35-31-19-30(36-21-24-7-5-23(20-34)6-8-24)16-13-26(31)12-15-29-18-28(32-33-29)14-10-22-9-11-25-3-2-4-27(25)17-22/h2-3,5-19,34H,4,20-21H2,1H3,(H,32,33)/b14-10+,15-12+
InChIKeyHIMSOVVKVHWJJW-VDQVFBMKSA-N
XLogP6.40
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol?
The IUPAC name of [4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol (CID 158489376) is [4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol?
The canonical SMILES for [4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol is COc1cc(OCc2ccc(CO)cc2)ccc1/C=C/c1cc(/C=C/c2ccc3c(c2)CC=C3)n[nH]1.
What is the InChIKey of [4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol?
The InChIKey is HIMSOVVKVHWJJW-VDQVFBMKSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-35-31-19-30(36-21-24-7-5-23(20-34)6-8-24)16-13-26(31)12-15-29-18-28(32-33-29)14-10-22-9-11-25-3-2-4-27(25)17-22/h2-3,5-19,34H,4,20-21H2,1H3,(H,32,33)/b14-10+,15-12+.
What are the key properties of [4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol?
[4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol has a molecular weight of 476.58 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(E)-2-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]methyl]phenyl]methanol is sourced from PubChem (CID 158489376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).