11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one

C32H40O5 — CID 166545050

IUPAC11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one
SMILESCOc1ccc(CCCCCCCCCCC(=O)c2c(O)cccc2OCc2ccccc2)cc1OC
InChIInChI=1S/C32H40O5/c1-35-29-22-21-25(23-31(29)36-2)15-10-7-5-3-4-6-8-13-18-27(33)32-28(34)19-14-20-30(32)37-24-26-16-11-9-12-17-26/h9,11-12,14,16-17,19-23,34H,3-8,10,13,15,18,24H2,1-2H3
InChIKeyIJDGWWMQGKUDOS-UHFFFAOYSA-N
MW504.67 g/mol
LogP7.92
Rot. Bonds17

About 11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one

11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one (PubChem CID 166545050) has the molecular formula C32H40O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is 11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one.

Molecular Properties

Compound Name11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one
PubChem CID166545050
Molecular FormulaC32H40O5
Molecular Weight504.67 g/mol
Exact Mass504.29
IUPAC Name11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one
SMILESCOc1ccc(CCCCCCCCCCC(=O)c2c(O)cccc2OCc2ccccc2)cc1OC
InChIInChI=1S/C32H40O5/c1-35-29-22-21-25(23-31(29)36-2)15-10-7-5-3-4-6-8-13-18-27(33)32-28(34)19-14-20-30(32)37-24-26-16-11-9-12-17-26/h9,11-12,14,16-17,19-23,34H,3-8,10,13,15,18,24H2,1-2H3
InChIKeyIJDGWWMQGKUDOS-UHFFFAOYSA-N
XLogP7.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione
CID 563769
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
CID 14873626
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 11122675
2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid
CID 141184822
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one?
The IUPAC name of 11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one (CID 166545050) is 11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one.
What is the SMILES notation for 11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one?
The canonical SMILES for 11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one is COc1ccc(CCCCCCCCCCC(=O)c2c(O)cccc2OCc2ccccc2)cc1OC.
What is the InChIKey of 11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one?
The InChIKey is IJDGWWMQGKUDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O5/c1-35-29-22-21-25(23-31(29)36-2)15-10-7-5-3-4-6-8-13-18-27(33)32-28(34)19-14-20-30(32)37-24-26-16-11-9-12-17-26/h9,11-12,14,16-17,19-23,34H,3-8,10,13,15,18,24H2,1-2H3.
What are the key properties of 11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one?
11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one has a molecular weight of 504.67 g/mol, XLogP of 7.92, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one is sourced from PubChem (CID 166545050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).