3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid

C27H32O4 — CID 56592202

IUPAC3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2(COc3cccc(C(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C27H32O4/c1-5-7-21(16-25(28)29)20-10-12-23(13-11-20)30-18-27(14-15-27)19-31-24-9-6-8-22(17-24)26(2,3)4/h6,8-13,17,21H,14-16,18-19H2,1-4H3,(H,28,29)
InChIKeyLWFDITQKTZNGDE-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.80
Rot. Bonds9

About 3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 56592202) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID56592202
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2(COc3cccc(C(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C27H32O4/c1-5-7-21(16-25(28)29)20-10-12-23(13-11-20)30-18-27(14-15-27)19-31-24-9-6-8-22(17-24)26(2,3)4/h6,8-13,17,21H,14-16,18-19H2,1-4H3,(H,28,29)
InChIKeyLWFDITQKTZNGDE-UHFFFAOYSA-N
XLogP5.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[1-[(3-methylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 58031857
3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 58031856
3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 56592456
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
1-tert-butyl-3-[[1-(phenoxymethyl)cyclobutyl]methoxy]benzene
CID 141322110
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 140573504
methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 58031855
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid (CID 56592202) is 3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCC2(COc3cccc(C(C)(C)C)c3)CC2)cc1.
What is the InChIKey of 3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is LWFDITQKTZNGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-5-7-21(16-25(28)29)20-10-12-23(13-11-20)30-18-27(14-15-27)19-31-24-9-6-8-22(17-24)26(2,3)4/h6,8-13,17,21H,14-16,18-19H2,1-4H3,(H,28,29).
What are the key properties of 3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 420.55 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 56592202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).