1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one

C31H45ClO5 — CID 66701013

IUPAC1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one
SMILESCCCCCCCCCCCCC(CC(=O)Cc1cc(Cl)c(O)cc1O)C(OC)(OC)c1ccccc1
InChIInChI=1S/C31H45ClO5/c1-4-5-6-7-8-9-10-11-12-14-19-26(31(36-2,37-3)25-17-15-13-16-18-25)22-27(33)20-24-21-28(32)30(35)23-29(24)34/h13,15-18,21,23,26,34-35H,4-12,14,19-20,22H2,1-3H3
InChIKeyMPLVVSUBRJYPNC-UHFFFAOYSA-N
MW533.15 g/mol
LogP8.33
Rot. Bonds19

About 1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one

1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one (PubChem CID 66701013) has the molecular formula C31H45ClO5 and a molecular weight of 533.15 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one
PubChem CID66701013
Molecular FormulaC31H45ClO5
Molecular Weight533.15 g/mol
Exact Mass532.30
IUPAC Name1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one
SMILESCCCCCCCCCCCCC(CC(=O)Cc1cc(Cl)c(O)cc1O)C(OC)(OC)c1ccccc1
InChIInChI=1S/C31H45ClO5/c1-4-5-6-7-8-9-10-11-12-14-19-26(31(36-2,37-3)25-17-15-13-16-18-25)22-27(33)20-24-21-28(32)30(35)23-29(24)34/h13,15-18,21,23,26,34-35H,4-12,14,19-20,22H2,1-3H3
InChIKeyMPLVVSUBRJYPNC-UHFFFAOYSA-N
XLogP8.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.15
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
4-chloro-6-heptylbenzene-1,3-diol
CID 23195029
4-[phenyl(dipropoxy)methyl]dodecanoic acid
CID 151517898
2,3-diethyl-2-phenyloctanoic acid
CID 175036838
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
(1-methoxy-2-methyl-1-phenyldecyl)benzene
CID 158531120
1-trityloxyoctadecan-2-ol
CID 10436974
2-(1,1,1-trimethoxydecan-2-yl)phenol
CID 150274664
methyl 3-phenylundecanoate
CID 608715
(2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one
CID 164956694

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one?
The IUPAC name of 1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one (CID 66701013) is 1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one.
What is the SMILES notation for 1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one?
The canonical SMILES for 1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one is CCCCCCCCCCCCC(CC(=O)Cc1cc(Cl)c(O)cc1O)C(OC)(OC)c1ccccc1.
What is the InChIKey of 1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one?
The InChIKey is MPLVVSUBRJYPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45ClO5/c1-4-5-6-7-8-9-10-11-12-14-19-26(31(36-2,37-3)25-17-15-13-16-18-25)22-27(33)20-24-21-28(32)30(35)23-29(24)34/h13,15-18,21,23,26,34-35H,4-12,14,19-20,22H2,1-3H3.
What are the key properties of 1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one?
1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one has a molecular weight of 533.15 g/mol, XLogP of 8.33, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one is sourced from PubChem (CID 66701013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).