4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal

C17H18O3 — CID 88838673

IUPAC4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal
SMILESCOc1cccc(C(CCC=O)c2ccc(O)cc2)c1
InChIInChI=1S/C17H18O3/c1-20-16-5-2-4-14(12-16)17(6-3-11-18)13-7-9-15(19)10-8-13/h2,4-5,7-12,17,19H,3,6H2,1H3
InChIKeyTVQUCYAQEUZXSW-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.51
Rot. Bonds6

About 4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal

4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal (PubChem CID 88838673) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal
PubChem CID88838673
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal
SMILESCOc1cccc(C(CCC=O)c2ccc(O)cc2)c1
InChIInChI=1S/C17H18O3/c1-20-16-5-2-4-14(12-16)17(6-3-11-18)13-7-9-15(19)10-8-13/h2,4-5,7-12,17,19H,3,6H2,1H3
InChIKeyTVQUCYAQEUZXSW-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-(3-methoxyphenyl)-3-phenylpropan-1-ol
CID 91197048
1-(3-bromo-1-phenylpropyl)-3-methoxybenzene
CID 22325018
1-ethyl-4-[1-(3-methoxyphenyl)butyl]benzene
CID 173290685
4-[1-[1-(3-methoxyphenyl)ethylamino]ethyl]phenol
CID 60944294
(1S)-1-(3-methoxyphenyl)-4-methyl-1-phenylpentan-3-one
CID 24826621
4-[1-[4-[3-(1-phenylpropyl)phenoxy]phenyl]propyl]phenol
CID 143290824
3-(3,5-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-ol
CID 123769924
(3S)-3-(3-methoxyphenyl)pentanal
CID 118647969
2-(3-methoxyphenyl)propyl formate
CID 91471144
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 158694505
2-(3-methoxyphenyl)-4-oxobutanenitrile
CID 14107117

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal?
The IUPAC name of 4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal (CID 88838673) is 4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal.
What is the SMILES notation for 4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal?
The canonical SMILES for 4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal is COc1cccc(C(CCC=O)c2ccc(O)cc2)c1.
What is the InChIKey of 4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal?
The InChIKey is TVQUCYAQEUZXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-20-16-5-2-4-14(12-16)17(6-3-11-18)13-7-9-15(19)10-8-13/h2,4-5,7-12,17,19H,3,6H2,1H3.
What are the key properties of 4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal?
4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal has a molecular weight of 270.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal is sourced from PubChem (CID 88838673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).