[2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol

C28H29NO3 — CID 102194175

IUPAC[2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol
SMILESC#Cc1cc(CO)c(OCc2ccc(/C=N/c3ccccc3C(C)(C)C)cc2)c(CO)c1
InChIInChI=1S/C28H29NO3/c1-5-20-14-23(17-30)27(24(15-20)18-31)32-19-22-12-10-21(11-13-22)16-29-26-9-7-6-8-25(26)28(2,3)4/h1,6-16,30-31H,17-19H2,2-4H3/b29-16+
InChIKeyTUMSEXJPVDPUIV-MUFRIFMGSA-N
MW427.54 g/mol
LogP5.28
Rot. Bonds7

About [2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol

[2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol (PubChem CID 102194175) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is [2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol
PubChem CID102194175
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name[2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol
SMILESC#Cc1cc(CO)c(OCc2ccc(/C=N/c3ccccc3C(C)(C)C)cc2)c(CO)c1
InChIInChI=1S/C28H29NO3/c1-5-20-14-23(17-30)27(24(15-20)18-31)32-19-22-12-10-21(11-13-22)16-29-26-9-7-6-8-25(26)28(2,3)4/h1,6-16,30-31H,17-19H2,2-4H3/b29-16+
InChIKeyTUMSEXJPVDPUIV-MUFRIFMGSA-N
XLogP5.28
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol
CID 102082919
2-[(4-phenylmethoxyphenyl)methylideneamino]phenol
CID 561470
N-naphthalen-1-yl-1-[4-(naphthalen-1-yliminomethyl)phenyl]methanimine
CID 3811018
1-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methylphenyl)methanimine
CID 126220285
4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile
CID 22688350
1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene
CID 160518124
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methanimine
CID 126219344
1-(3,5-dichloro-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)methanimine
CID 126209246
[3-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methanol
CID 63533381
1-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-(2-methylphenyl)methanimine
CID 126226443
4-[[2-[(4-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 135633900
4-[[3-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126207463

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol (CID 102194175) is [2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol is C#Cc1cc(CO)c(OCc2ccc(/C=N/c3ccccc3C(C)(C)C)cc2)c(CO)c1.
What is the InChIKey of [2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol?
The InChIKey is TUMSEXJPVDPUIV-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H29NO3/c1-5-20-14-23(17-30)27(24(15-20)18-31)32-19-22-12-10-21(11-13-22)16-29-26-9-7-6-8-25(26)28(2,3)4/h1,6-16,30-31H,17-19H2,2-4H3/b29-16+.
What are the key properties of [2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol?
[2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol has a molecular weight of 427.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 102194175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).