(2-hydroxy-3-octoxyphenyl)-phenylmethanone

C21H26O3 — CID 18769406

IUPAC(2-hydroxy-3-octoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOc1cccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C21H26O3/c1-2-3-4-5-6-10-16-24-19-15-11-14-18(21(19)23)20(22)17-12-8-7-9-13-17/h7-9,11-15,23H,2-6,10,16H2,1H3
InChIKeyYURILOVPCSWXNK-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.36
Rot. Bonds10

About (2-hydroxy-3-octoxyphenyl)-phenylmethanone

(2-hydroxy-3-octoxyphenyl)-phenylmethanone (PubChem CID 18769406) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2-hydroxy-3-octoxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(2-hydroxy-3-octoxyphenyl)-phenylmethanone
PubChem CID18769406
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2-hydroxy-3-octoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOc1cccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C21H26O3/c1-2-3-4-5-6-10-16-24-19-15-11-14-18(21(19)23)20(22)17-12-8-7-9-13-17/h7-9,11-15,23H,2-6,10,16H2,1H3
InChIKeyYURILOVPCSWXNK-UHFFFAOYSA-N
XLogP5.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.36
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

(3-decoxy-2-hydroxyphenyl)-phenylmethanone
CID 19898473
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
(2-hydroxy-3-octoxyphenyl)-(2-hydroxyphenyl)methanone
CID 70363283
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
2,6-di(nonoxy)phenol
CID 22024876
2,6-diheptoxyphenol
CID 57426104
phenyl-(2-propoxyphenyl)methanone
CID 15556308
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
3-tetradecoxybenzene-1,2-diol
CID 152769078
(5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 154087814
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-octoxyphenyl)-phenylmethanone?
The IUPAC name of (2-hydroxy-3-octoxyphenyl)-phenylmethanone (CID 18769406) is (2-hydroxy-3-octoxyphenyl)-phenylmethanone.
What is the SMILES notation for (2-hydroxy-3-octoxyphenyl)-phenylmethanone?
The canonical SMILES for (2-hydroxy-3-octoxyphenyl)-phenylmethanone is CCCCCCCCOc1cccc(C(=O)c2ccccc2)c1O.
What is the InChIKey of (2-hydroxy-3-octoxyphenyl)-phenylmethanone?
The InChIKey is YURILOVPCSWXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-3-4-5-6-10-16-24-19-15-11-14-18(21(19)23)20(22)17-12-8-7-9-13-17/h7-9,11-15,23H,2-6,10,16H2,1H3.
What are the key properties of (2-hydroxy-3-octoxyphenyl)-phenylmethanone?
(2-hydroxy-3-octoxyphenyl)-phenylmethanone has a molecular weight of 326.44 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-octoxyphenyl)-phenylmethanone is sourced from PubChem (CID 18769406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).