4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid

C30H24O9 — CID 58868231

IUPAC4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
SMILESO=COc1ccc(COc2cc(OCc3ccc(C(=O)O)cc3)cc(OCc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C30H24O9/c31-19-39-25-11-5-22(6-12-25)18-38-28-14-26(36-16-20-1-7-23(8-2-20)29(32)33)13-27(15-28)37-17-21-3-9-24(10-4-21)30(34)35/h1-15,19H,16-18H2,(H,32,33)(H,34,35)
InChIKeyQCRIEGIWDHBYGK-UHFFFAOYSA-N
MW528.51 g/mol
LogP5.36
Rot. Bonds13

About 4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid

4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid (PubChem CID 58868231) has the molecular formula C30H24O9 and a molecular weight of 528.51 g/mol. Its IUPAC name is 4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
PubChem CID58868231
Molecular FormulaC30H24O9
Molecular Weight528.51 g/mol
Exact Mass528.14
IUPAC Name4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
SMILESO=COc1ccc(COc2cc(OCc3ccc(C(=O)O)cc3)cc(OCc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C30H24O9/c31-19-39-25-11-5-22(6-12-25)18-38-28-14-26(36-16-20-1-7-23(8-2-20)29(32)33)13-27(15-28)37-17-21-3-9-24(10-4-21)30(34)35/h1-15,19H,16-18H2,(H,32,33)(H,34,35)
InChIKeyQCRIEGIWDHBYGK-UHFFFAOYSA-N
XLogP5.36
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 102588787
4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;yttrium
CID 18723919
4-phenylmethoxybenzoic acid
CID 68896574
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid
CID 162704125
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
CID 115493805
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid (CID 58868231) is 4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid is O=COc1ccc(COc2cc(OCc3ccc(C(=O)O)cc3)cc(OCc3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid?
The InChIKey is QCRIEGIWDHBYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O9/c31-19-39-25-11-5-22(6-12-25)18-38-28-14-26(36-16-20-1-7-23(8-2-20)29(32)33)13-27(15-28)37-17-21-3-9-24(10-4-21)30(34)35/h1-15,19H,16-18H2,(H,32,33)(H,34,35).
What are the key properties of 4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid?
4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid has a molecular weight of 528.51 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 58868231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).