4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)

C31H25O9Rb — CID 167566807

IUPAC4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)
SMILESCc1cccc(OCc2ccc(C(=O)O)cc2)c1C=O.O=Cc1c(O)cccc1OCc1ccc(C(=O)[O-])cc1.[Rb+]
InChIInChI=1S/C16H14O4.C15H12O5.Rb/c1-11-3-2-4-15(14(11)9-17)20-10-12-5-7-13(8-6-12)16(18)19;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;/h2-9H,10H2,1H3,(H,18,19);1-8,17H,9H2,(H,18,19);/q;;+1/p-1
InChIKeyFJTGVNZGZKLXIC-UHFFFAOYSA-M
MW627.00 g/mol
LogP1.24
Rot. Bonds10

About 4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)

4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+) (PubChem CID 167566807) has the molecular formula C31H25O9Rb and a molecular weight of 627.00 g/mol. Its IUPAC name is 4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+).

Molecular Properties

Compound Name4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)
PubChem CID167566807
Molecular FormulaC31H25O9Rb
Molecular Weight627.00 g/mol
Exact Mass626.06
IUPAC Name4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)
SMILESCc1cccc(OCc2ccc(C(=O)O)cc2)c1C=O.O=Cc1c(O)cccc1OCc1ccc(C(=O)[O-])cc1.[Rb+]
InChIInChI=1S/C16H14O4.C15H12O5.Rb/c1-11-3-2-4-15(14(11)9-17)20-10-12-5-7-13(8-6-12)16(18)19;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;/h2-9H,10H2,1H3,(H,18,19);1-8,17H,9H2,(H,18,19);/q;;+1/p-1
InChIKeyFJTGVNZGZKLXIC-UHFFFAOYSA-M
XLogP1.24
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.00
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid
CID 167628612
4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 23827129
(2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid
CID 166057428
4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid
CID 59154492
4-[(2,4-dimethylphenoxy)methyl]benzoate
CID 7017094
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde
CID 102134444
(2S)-2-amino-2-pyrrolidin-2-ylacetic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid;(2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-2-pyrrolidin-2-ylacetic acid
CID 167574423
methyl 6-[(2-formyl-3-hydroxyphenoxy)methyl]pyridine-2-carboxylate
CID 139513796
2-[(5-fluoro-3-pyridinyl)methoxy]-6-hydroxybenzaldehyde
CID 171417612
2,3-dihydroxy-6-phenylmethoxybenzaldehyde
CID 174450407
1-[4-[(2-methylphenoxy)methyl]phenyl]ethanone
CID 20716241

Frequently Asked Questions

What is the IUPAC name of 4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)?
The IUPAC name of 4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+) (CID 167566807) is 4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+).
What is the SMILES notation for 4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)?
The canonical SMILES for 4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+) is Cc1cccc(OCc2ccc(C(=O)O)cc2)c1C=O.O=Cc1c(O)cccc1OCc1ccc(C(=O)[O-])cc1.[Rb+].
What is the InChIKey of 4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)?
The InChIKey is FJTGVNZGZKLXIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O4.C15H12O5.Rb/c1-11-3-2-4-15(14(11)9-17)20-10-12-5-7-13(8-6-12)16(18)19;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;/h2-9H,10H2,1H3,(H,18,19);1-8,17H,9H2,(H,18,19);/q;;+1/p-1.
What are the key properties of 4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)?
4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+) has a molecular weight of 627.00 g/mol, XLogP of 1.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+) is sourced from PubChem (CID 167566807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).