[2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate

C19H22O3 — CID 54148665

IUPAC[2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate
SMILESCC(C)(CCc1ccc(OCc2ccccc2)cc1)OC=O
InChIInChI=1S/C19H22O3/c1-19(2,22-15-20)13-12-16-8-10-18(11-9-16)21-14-17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3
InChIKeyQYYIXWFBNQJBBV-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.15
Rot. Bonds8

About [2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate

[2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate (PubChem CID 54148665) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is [2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate.

Molecular Properties

Compound Name[2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate
PubChem CID54148665
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name[2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate
SMILESCC(C)(CCc1ccc(OCc2ccccc2)cc1)OC=O
InChIInChI=1S/C19H22O3/c1-19(2,22-15-20)13-12-16-8-10-18(11-9-16)21-14-17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3
InChIKeyQYYIXWFBNQJBBV-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[3-[2-(4-phenylmethoxyphenyl)ethyl]phenoxy]propanoic acid
CID 159395535
5-(4-phenylmethoxyphenyl)pentyl formate
CID 87852449
(2S)-4-(4-phenylmethoxyphenyl)butan-2-ol
CID 93002881
2-methyl-N-[3-(4-phenylmethoxyphenyl)propyl]propan-2-amine
CID 56995593
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
2-methyl-4-(4-phenylmethoxyphenoxy)butan-2-ol
CID 79353304
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate?
The IUPAC name of [2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate (CID 54148665) is [2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate.
What is the SMILES notation for [2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate?
The canonical SMILES for [2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate is CC(C)(CCc1ccc(OCc2ccccc2)cc1)OC=O.
What is the InChIKey of [2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate?
The InChIKey is QYYIXWFBNQJBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-19(2,22-15-20)13-12-16-8-10-18(11-9-16)21-14-17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3.
What are the key properties of [2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate?
[2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate has a molecular weight of 298.38 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate is sourced from PubChem (CID 54148665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).