6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid

C25H25NO6 — CID 90127421

IUPAC6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid
SMILESC=Cc1c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)cc(N)c1C(=O)O
InChIInChI=1S/C25H25NO6/c1-4-20-23(25(27)28)21(26)13-22(31-14-16-5-9-18(29-2)10-6-16)24(20)32-15-17-7-11-19(30-3)12-8-17/h4-13H,1,14-15,26H2,2-3H3,(H,27,28)
InChIKeyMLIVSDQUXVHENG-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.79
Rot. Bonds10

About 6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid

6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid (PubChem CID 90127421) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is 6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid
PubChem CID90127421
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid
SMILESC=Cc1c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)cc(N)c1C(=O)O
InChIInChI=1S/C25H25NO6/c1-4-20-23(25(27)28)21(26)13-22(31-14-16-5-9-18(29-2)10-6-16)24(20)32-15-17-7-11-19(30-3)12-8-17/h4-13H,1,14-15,26H2,2-3H3,(H,27,28)
InChIKeyMLIVSDQUXVHENG-UHFFFAOYSA-N
XLogP4.79
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 90127617
CID 90127617
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
4-amino-3-[(4-methoxyphenyl)methoxy]benzamide
CID 63356500
3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one
CID 90127502
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 118451648
CID 140694349
CID 140694349
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate
CID 100914145
4-[(2-amino-4-methoxyphenoxy)methyl]benzamide
CID 24689715
(4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate
CID 101405378
CID 140694373
CID 140694373

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid?
The IUPAC name of 6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid (CID 90127421) is 6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid.
What is the SMILES notation for 6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid?
The canonical SMILES for 6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid is C=Cc1c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)cc(N)c1C(=O)O.
What is the InChIKey of 6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid?
The InChIKey is MLIVSDQUXVHENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6/c1-4-20-23(25(27)28)21(26)13-22(31-14-16-5-9-18(29-2)10-6-16)24(20)32-15-17-7-11-19(30-3)12-8-17/h4-13H,1,14-15,26H2,2-3H3,(H,27,28).
What are the key properties of 6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid?
6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid has a molecular weight of 435.48 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid is sourced from PubChem (CID 90127421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).