4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid

C31H24O8 — CID 59154492

IUPAC4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid
SMILESO=Cc1cc(Cc2ccc(OCc3ccc(C(=O)O)cc3)c(C=O)c2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H24O8/c32-16-26-14-22(5-11-28(26)38-18-20-1-7-24(8-2-20)30(34)35)13-23-6-12-29(27(15-23)17-33)39-19-21-3-9-25(10-4-21)31(36)37/h1-12,14-17H,13,18-19H2,(H,34,35)(H,36,37)
InChIKeyHIZRCVOJQWTKFM-UHFFFAOYSA-N
MW524.53 g/mol
LogP5.46
Rot. Bonds12

About 4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid

4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid (PubChem CID 59154492) has the molecular formula C31H24O8 and a molecular weight of 524.53 g/mol. Its IUPAC name is 4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid
PubChem CID59154492
Molecular FormulaC31H24O8
Molecular Weight524.53 g/mol
Exact Mass524.15
IUPAC Name4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid
SMILESO=Cc1cc(Cc2ccc(OCc3ccc(C(=O)O)cc3)c(C=O)c2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H24O8/c32-16-26-14-22(5-11-28(26)38-18-20-1-7-24(8-2-20)30(34)35)13-23-6-12-29(27(15-23)17-33)39-19-21-3-9-25(10-4-21)31(36)37/h1-12,14-17H,13,18-19H2,(H,34,35)(H,36,37)
InChIKeyHIZRCVOJQWTKFM-UHFFFAOYSA-N
XLogP5.46
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid
CID 59104729
4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;yttrium
CID 18723919
4-ethoxy-3-formylbenzoic acid
CID 40655849
4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid
CID 20599431
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614
3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
CID 57066930
4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid
CID 126224839
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
4-[(4-ethyl-2-methoxyphenoxy)methyl]benzoic acid
CID 104637822
4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 8534889
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid (CID 59154492) is 4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid is O=Cc1cc(Cc2ccc(OCc3ccc(C(=O)O)cc3)c(C=O)c2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid?
The InChIKey is HIZRCVOJQWTKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O8/c32-16-26-14-22(5-11-28(26)38-18-20-1-7-24(8-2-20)30(34)35)13-23-6-12-29(27(15-23)17-33)39-19-21-3-9-25(10-4-21)31(36)37/h1-12,14-17H,13,18-19H2,(H,34,35)(H,36,37).
What are the key properties of 4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid?
4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid has a molecular weight of 524.53 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 59154492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).