[4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate

C23H28O5 — CID 126551858

IUPAC[4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate
SMILESC=C(CC)c1ccc(OCCCCOc2ccc(OC=O)cc2C)c(C)c1O
InChIInChI=1S/C23H28O5/c1-5-16(2)20-9-11-22(18(4)23(20)25)27-13-7-6-12-26-21-10-8-19(28-15-24)14-17(21)3/h8-11,14-15,25H,2,5-7,12-13H2,1,3-4H3
InChIKeyBHOFSITVWVIODT-UHFFFAOYSA-N
MW384.47 g/mol
LogP5.21
Rot. Bonds11

About [4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate

[4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate (PubChem CID 126551858) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is [4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate.

Molecular Properties

Compound Name[4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate
PubChem CID126551858
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name[4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate
SMILESC=C(CC)c1ccc(OCCCCOc2ccc(OC=O)cc2C)c(C)c1O
InChIInChI=1S/C23H28O5/c1-5-16(2)20-9-11-22(18(4)23(20)25)27-13-7-6-12-26-21-10-8-19(28-15-24)14-17(21)3/h8-11,14-15,25H,2,5-7,12-13H2,1,3-4H3
InChIKeyBHOFSITVWVIODT-UHFFFAOYSA-N
XLogP5.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate
CID 126551960
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551883
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
[4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-3-fluorophenyl] formate
CID 126551857
[5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate
CID 126551849
2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
CID 90643902
[3-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]phenyl] formate;[4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]phenyl] formate;[4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]phenyl] formate;[3-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate;[4-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate;[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 158671931
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
CID 11348362
[3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
CID 126551922
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
CID 168958478

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate?
The IUPAC name of [4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate (CID 126551858) is [4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate.
What is the SMILES notation for [4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate?
The canonical SMILES for [4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate is C=C(CC)c1ccc(OCCCCOc2ccc(OC=O)cc2C)c(C)c1O.
What is the InChIKey of [4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate?
The InChIKey is BHOFSITVWVIODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-5-16(2)20-9-11-22(18(4)23(20)25)27-13-7-6-12-26-21-10-8-19(28-15-24)14-17(21)3/h8-11,14-15,25H,2,5-7,12-13H2,1,3-4H3.
What are the key properties of [4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate?
[4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate has a molecular weight of 384.47 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate is sourced from PubChem (CID 126551858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).