2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid

C32H27Cl2NO7 — CID 10282363

IUPAC2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(N(Cc2c(Cl)ccc3c2COCO3)Cc2c(Cl)ccc3c2COCO3)cc1)c1ccccc1
InChIInChI=1S/C32H27Cl2NO7/c33-27-10-12-29-25(16-38-18-40-29)23(27)14-35(15-24-26-17-39-19-41-30(26)13-11-28(24)34)21-6-8-22(9-7-21)42-31(32(36)37)20-4-2-1-3-5-20/h1-13,31H,14-19H2,(H,36,37)
InChIKeyQVRNYOQFHBCECE-UHFFFAOYSA-N
MW608.47 g/mol
LogP7.14
Rot. Bonds9

About 2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid

2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid (PubChem CID 10282363) has the molecular formula C32H27Cl2NO7 and a molecular weight of 608.47 g/mol. Its IUPAC name is 2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid
PubChem CID10282363
Molecular FormulaC32H27Cl2NO7
Molecular Weight608.47 g/mol
Exact Mass607.12
IUPAC Name2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(N(Cc2c(Cl)ccc3c2COCO3)Cc2c(Cl)ccc3c2COCO3)cc1)c1ccccc1
InChIInChI=1S/C32H27Cl2NO7/c33-27-10-12-29-25(16-38-18-40-29)23(27)14-35(15-24-26-17-39-19-41-30(26)13-11-28(24)34)21-6-8-22(9-7-21)42-31(32(36)37)20-4-2-1-3-5-20/h1-13,31H,14-19H2,(H,36,37)
InChIKeyQVRNYOQFHBCECE-UHFFFAOYSA-N
XLogP7.14
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.47
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117429769
2-[4-(carboxymethyl)phenoxy]-2-phenylacetic acid
CID 12754883
3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid
CID 19840572
(2R)-2-(4-acetylphenoxy)-2-phenylacetic acid
CID 7062308
2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
CID 117358409
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555
(2R)-2-(4-fluorophenoxy)-2-phenylacetic acid
CID 42252726
(2R)-2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 42177498
2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 22683206
2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117329564

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid (CID 10282363) is 2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid is O=C(O)C(Oc1ccc(N(Cc2c(Cl)ccc3c2COCO3)Cc2c(Cl)ccc3c2COCO3)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid?
The InChIKey is QVRNYOQFHBCECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2NO7/c33-27-10-12-29-25(16-38-18-40-29)23(27)14-35(15-24-26-17-39-19-41-30(26)13-11-28(24)34)21-6-8-22(9-7-21)42-31(32(36)37)20-4-2-1-3-5-20/h1-13,31H,14-19H2,(H,36,37).
What are the key properties of 2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid?
2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid has a molecular weight of 608.47 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 10282363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).