[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone

C21H26O3 — CID 58352220

IUPAC[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone
SMILESCCCCOCCCCc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H26O3/c1-2-3-14-24-15-8-7-9-17-12-13-19(20(22)16-17)21(23)18-10-5-4-6-11-18/h4-6,10-13,16,22H,2-3,7-9,14-15H2,1H3
InChIKeyFODBZZRFAJALBO-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.76
Rot. Bonds10

About [4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone

[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone (PubChem CID 58352220) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone
PubChem CID58352220
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone
SMILESCCCCOCCCCc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H26O3/c1-2-3-14-24-15-8-7-9-17-12-13-19(20(22)16-17)21(23)18-10-5-4-6-11-18/h4-6,10-13,16,22H,2-3,7-9,14-15H2,1H3
InChIKeyFODBZZRFAJALBO-UHFFFAOYSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
(4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid
CID 18006890
[2-hydroxy-4-(2-methoxyethyl)phenyl]-phenylmethanone
CID 175588914
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
[4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine
CID 143289929
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone
CID 152720856
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
(2,4-dibutylphenyl)-phenylmethanone
CID 154224122
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
ethoxyethane;[4-(3-ethoxypropoxy)-2-hydroxyphenyl]-phenylmethanone
CID 162734558

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone?
The IUPAC name of [4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone (CID 58352220) is [4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone.
What is the SMILES notation for [4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone?
The canonical SMILES for [4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone is CCCCOCCCCc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of [4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone?
The InChIKey is FODBZZRFAJALBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-3-14-24-15-8-7-9-17-12-13-19(20(22)16-17)21(23)18-10-5-4-6-11-18/h4-6,10-13,16,22H,2-3,7-9,14-15H2,1H3.
What are the key properties of [4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone?
[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone has a molecular weight of 326.44 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone is sourced from PubChem (CID 58352220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).