2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid

C22H23ClN2O10 — CID 135777406

IUPAC2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid
SMILESCOc1cc(-c2c/c(=N\CC(=O)NCC(=O)O)c3cc(C)cc(C)c3o2)ccc1O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C22H22N2O6.ClHO4/c1-12-6-13(2)22-15(7-12)16(23-10-20(26)24-11-21(27)28)9-18(30-22)14-4-5-17(25)19(8-14)29-3;2-1(3,4)5/h4-9,25H,10-11H2,1-3H3,(H,24,26)(H,27,28);(H,2,3,4,5)/b23-16+;
InChIKeyUCTGDKMLWLZLEA-BVXBIMGVSA-N
MW510.88 g/mol
LogP-1.59
Rot. Bonds6

About 2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid

2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid (PubChem CID 135777406) has the molecular formula C22H23ClN2O10 and a molecular weight of 510.88 g/mol. Its IUPAC name is 2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid.

Molecular Properties

Compound Name2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid
PubChem CID135777406
Molecular FormulaC22H23ClN2O10
Molecular Weight510.88 g/mol
Exact Mass510.10
IUPAC Name2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid
SMILESCOc1cc(-c2c/c(=N\CC(=O)NCC(=O)O)c3cc(C)cc(C)c3o2)ccc1O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C22H22N2O6.ClHO4/c1-12-6-13(2)22-15(7-12)16(23-10-20(26)24-11-21(27)28)9-18(30-22)14-4-5-17(25)19(8-14)29-3;2-1(3,4)5/h4-9,25H,10-11H2,1-3H3,(H,24,26)(H,27,28);(H,2,3,4,5)/b23-16+;
InChIKeyUCTGDKMLWLZLEA-BVXBIMGVSA-N
XLogP-1.59
TPSA210.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.88
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid?
The IUPAC name of 2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid (CID 135777406) is 2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid.
What is the SMILES notation for 2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid?
The canonical SMILES for 2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid is COc1cc(-c2c/c(=N\CC(=O)NCC(=O)O)c3cc(C)cc(C)c3o2)ccc1O.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid?
The InChIKey is UCTGDKMLWLZLEA-BVXBIMGVSA-N. The full InChI is InChI=1S/C22H22N2O6.ClHO4/c1-12-6-13(2)22-15(7-12)16(23-10-20(26)24-11-21(27)28)9-18(30-22)14-4-5-17(25)19(8-14)29-3;2-1(3,4)5/h4-9,25H,10-11H2,1-3H3,(H,24,26)(H,27,28);(H,2,3,4,5)/b23-16+;.
What are the key properties of 2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid?
2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid has a molecular weight of 510.88 g/mol, XLogP of -1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid is sourced from PubChem (CID 135777406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).