1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid

C40H36N2O5S — CID 20708666

IUPAC1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid
SMILESC/C(c1ccccc1)=c1/ccc2c(c1)Oc1cc(N(C)c3ccccc3)ccc1C=2c1ccccc1S(=O)ON1CCC(C(=O)O)CC1
InChIInChI=1S/C40H36N2O5S/c1-27(28-11-5-3-6-12-28)30-17-19-33-36(25-30)46-37-26-32(41(2)31-13-7-4-8-14-31)18-20-34(37)39(33)35-15-9-10-16-38(35)48(45)47-42-23-21-29(22-24-42)40(43)44/h3-20,25-26,29H,21-24H2,1-2H3,(H,43,44)/b30-27+
InChIKeyKZGDERKEJNDGRH-KDJFERLWSA-N
MW656.80 g/mol
LogP6.78
Rot. Bonds8

About 1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid

1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid (PubChem CID 20708666) has the molecular formula C40H36N2O5S and a molecular weight of 656.80 g/mol. Its IUPAC name is 1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid
PubChem CID20708666
Molecular FormulaC40H36N2O5S
Molecular Weight656.80 g/mol
Exact Mass656.23
IUPAC Name1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid
SMILESC/C(c1ccccc1)=c1/ccc2c(c1)Oc1cc(N(C)c3ccccc3)ccc1C=2c1ccccc1S(=O)ON1CCC(C(=O)O)CC1
InChIInChI=1S/C40H36N2O5S/c1-27(28-11-5-3-6-12-28)30-17-19-33-36(25-30)46-37-26-32(41(2)31-13-7-4-8-14-31)18-20-34(37)39(33)35-15-9-10-16-38(35)48(45)47-42-23-21-29(22-24-42)40(43)44/h3-20,25-26,29H,21-24H2,1-2H3,(H,43,44)/b30-27+
InChIKeyKZGDERKEJNDGRH-KDJFERLWSA-N
XLogP6.78
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.80
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid (CID 20708666) is 1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid is C/C(c1ccccc1)=c1/ccc2c(c1)Oc1cc(N(C)c3ccccc3)ccc1C=2c1ccccc1S(=O)ON1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid?
The InChIKey is KZGDERKEJNDGRH-KDJFERLWSA-N. The full InChI is InChI=1S/C40H36N2O5S/c1-27(28-11-5-3-6-12-28)30-17-19-33-36(25-30)46-37-26-32(41(2)31-13-7-4-8-14-31)18-20-34(37)39(33)35-15-9-10-16-38(35)48(45)47-42-23-21-29(22-24-42)40(43)44/h3-20,25-26,29H,21-24H2,1-2H3,(H,43,44)/b30-27+.
What are the key properties of 1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid?
1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid has a molecular weight of 656.80 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid is sourced from PubChem (CID 20708666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).