CID 90127615

C24H21BO7 — CID 90127615

IUPAC—
SMILES[B]OC(=O)c1c(C=O)ccc(OCc2ccc(OC)cc2)c1OCc1ccc(OC)cc1
InChIInChI=1S/C24H21BO7/c1-28-19-8-3-16(4-9-19)14-30-21-12-7-18(13-26)22(24(27)32-25)23(21)31-15-17-5-10-20(29-2)11-6-17/h3-13H,14-15H2,1-2H3
InChIKeyZCPPTKJQPUTEJT-UHFFFAOYSA-N
MW432.24 g/mol
LogP3.91
Rot. Bonds10

About CID 90127615

CID 90127615 (PubChem CID 90127615) has the molecular formula C24H21BO7 and a molecular weight of 432.24 g/mol.

Molecular Properties

Compound NameCID 90127615
PubChem CID90127615
Molecular FormulaC24H21BO7
Molecular Weight432.24 g/mol
Exact Mass432.14
IUPAC Name—
SMILES[B]OC(=O)c1c(C=O)ccc(OCc2ccc(OC)cc2)c1OCc1ccc(OC)cc1
InChIInChI=1S/C24H21BO7/c1-28-19-8-3-16(4-9-19)14-30-21-12-7-18(13-26)22(24(27)32-25)23(21)31-15-17-5-10-20(29-2)11-6-17/h3-13H,14-15H2,1-2H3
InChIKeyZCPPTKJQPUTEJT-UHFFFAOYSA-N
XLogP3.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
CID 88918697
CID 140694373
CID 140694373
CID 140694349
CID 140694349
tert-butyl 6-methoxy-2,3-bis[(4-methoxyphenyl)methoxy]benzoate
CID 90090423
CID 90127617
CID 90127617
2,4-difluoro-3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 170431907
2-chloro-4-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 89247022
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-[(4-methoxyphenyl)methoxy]-5-(2-trimethylsilylethynyl)benzaldehyde
CID 172541807
4-[(4-methoxyphenyl)methoxy]-3,5-dimethylbenzaldehyde
CID 28880560
2-hydroxy-5-(trifluoromethyl)benzaldehyde;2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)benzaldehyde
CID 161167132
2-amino-3-methoxy-4-phenylmethoxybenzaldehyde
CID 137428196

Frequently Asked Questions

What is the IUPAC name of CID 90127615?
The IUPAC name of CID 90127615 (CID 90127615) is not available.
What is the SMILES notation for CID 90127615?
The canonical SMILES for CID 90127615 is [B]OC(=O)c1c(C=O)ccc(OCc2ccc(OC)cc2)c1OCc1ccc(OC)cc1.
What is the InChIKey of CID 90127615?
The InChIKey is ZCPPTKJQPUTEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BO7/c1-28-19-8-3-16(4-9-19)14-30-21-12-7-18(13-26)22(24(27)32-25)23(21)31-15-17-5-10-20(29-2)11-6-17/h3-13H,14-15H2,1-2H3.
What are the key properties of CID 90127615?
CID 90127615 has a molecular weight of 432.24 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90127615 is sourced from PubChem (CID 90127615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).