4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid

C36H38O10 — CID 18358371

IUPAC4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COCC(OCc2ccccc2)C(O)C(O)C(COCc2ccc(C(=O)O)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C36H38O10/c37-33(31(45-21-25-7-3-1-4-8-25)23-43-19-27-11-15-29(16-12-27)35(39)40)34(38)32(46-22-26-9-5-2-6-10-26)24-44-20-28-13-17-30(18-14-28)36(41)42/h1-18,31-34,37-38H,19-24H2,(H,39,40)(H,41,42)
InChIKeyNBGTVKUIAHMTEZ-UHFFFAOYSA-N
MW630.69 g/mol
LogP4.71
Rot. Bonds19

About 4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid

4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid (PubChem CID 18358371) has the molecular formula C36H38O10 and a molecular weight of 630.69 g/mol. Its IUPAC name is 4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid
PubChem CID18358371
Molecular FormulaC36H38O10
Molecular Weight630.69 g/mol
Exact Mass630.25
IUPAC Name4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COCC(OCc2ccccc2)C(O)C(O)C(COCc2ccc(C(=O)O)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C36H38O10/c37-33(31(45-21-25-7-3-1-4-8-25)23-43-19-27-11-15-29(16-12-27)35(39)40)34(38)32(46-22-26-9-5-2-6-10-26)24-44-20-28-13-17-30(18-14-28)36(41)42/h1-18,31-34,37-38H,19-24H2,(H,39,40)(H,41,42)
InChIKeyNBGTVKUIAHMTEZ-UHFFFAOYSA-N
XLogP4.71
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.69
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid?
The IUPAC name of 4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid (CID 18358371) is 4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid is O=C(O)c1ccc(COCC(OCc2ccccc2)C(O)C(O)C(COCc2ccc(C(=O)O)cc2)OCc2ccccc2)cc1.
What is the InChIKey of 4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid?
The InChIKey is NBGTVKUIAHMTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O10/c37-33(31(45-21-25-7-3-1-4-8-25)23-43-19-27-11-15-29(16-12-27)35(39)40)34(38)32(46-22-26-9-5-2-6-10-26)24-44-20-28-13-17-30(18-14-28)36(41)42/h1-18,31-34,37-38H,19-24H2,(H,39,40)(H,41,42).
What are the key properties of 4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid?
4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid has a molecular weight of 630.69 g/mol, XLogP of 4.71, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid is sourced from PubChem (CID 18358371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).