3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid

C35H44O6 — CID 67677231

IUPAC3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid
SMILESCCCCCCCCCCC(CC(=O)O)C(=O)OC(c1ccccc1)(c1ccccc1)c1cccc(OC)c1OC
InChIInChI=1S/C35H44O6/c1-4-5-6-7-8-9-10-13-19-27(26-32(36)37)34(38)41-35(28-20-14-11-15-21-28,29-22-16-12-17-23-29)30-24-18-25-31(39-2)33(30)40-3/h11-12,14-18,20-25,27H,4-10,13,19,26H2,1-3H3,(H,36,37)
InChIKeyOENKJWFULHEFLH-UHFFFAOYSA-N
MW560.73 g/mol
LogP8.16
Rot. Bonds18

About 3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid

3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid (PubChem CID 67677231) has the molecular formula C35H44O6 and a molecular weight of 560.73 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid
PubChem CID67677231
Molecular FormulaC35H44O6
Molecular Weight560.73 g/mol
Exact Mass560.31
IUPAC Name3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid
SMILESCCCCCCCCCCC(CC(=O)O)C(=O)OC(c1ccccc1)(c1ccccc1)c1cccc(OC)c1OC
InChIInChI=1S/C35H44O6/c1-4-5-6-7-8-9-10-13-19-27(26-32(36)37)34(38)41-35(28-20-14-11-15-21-28,29-22-16-12-17-23-29)30-24-18-25-31(39-2)33(30)40-3/h11-12,14-18,20-25,27H,4-10,13,19,26H2,1-3H3,(H,36,37)
InChIKeyOENKJWFULHEFLH-UHFFFAOYSA-N
XLogP8.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene
CID 70298828
2-(2,3-dimethoxyphenyl)octanamide
CID 139684199
(E)-1,1-bis(2-methoxyphenyl)-1-phenyldodec-2-en-2-ol
CID 69492730
3-(4-sulfanylphenoxy)carbonyloctadecanoic acid
CID 139940833
(1R)-1-(2,3-dimethoxyphenyl)octan-1-ol
CID 124562849
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
[2-(trifluoromethyl)phenyl] 2-propylheptanoate
CID 150187498
(2,6-dimethoxyphenyl) (2R)-2-bromohexanoate
CID 129365299
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
4-methoxy-2-[4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]dodecanamide
CID 131736534
2-(2-methoxyphenoxy)decanoic acid
CID 21317194

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid (CID 67677231) is 3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid is CCCCCCCCCCC(CC(=O)O)C(=O)OC(c1ccccc1)(c1ccccc1)c1cccc(OC)c1OC.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid?
The InChIKey is OENKJWFULHEFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O6/c1-4-5-6-7-8-9-10-13-19-27(26-32(36)37)34(38)41-35(28-20-14-11-15-21-28,29-22-16-12-17-23-29)30-24-18-25-31(39-2)33(30)40-3/h11-12,14-18,20-25,27H,4-10,13,19,26H2,1-3H3,(H,36,37).
What are the key properties of 3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid?
3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid has a molecular weight of 560.73 g/mol, XLogP of 8.16, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid is sourced from PubChem (CID 67677231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).