ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid

C54H48N4O6 — CID 68738481

IUPACethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(-c2ccccc2)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2-c2ccccc2)c1
InChIInChI=1S/C28H26N2O3.C26H22N2O3/c1-4-33-28(31)25-15-19(2)13-14-26(25)30-22-17-24(20-9-6-5-7-10-20)27(29-18-22)21-11-8-12-23(16-21)32-3;1-17-11-12-24(23(13-17)26(29)30)28-20-15-22(18-7-4-3-5-8-18)25(27-16-20)19-9-6-10-21(14-19)31-2/h5-18,30H,4H2,1-3H3;3-16,28H,1-2H3,(H,29,30)
InChIKeyKFYDZMLRFWXLSM-UHFFFAOYSA-N
MW849.00 g/mol
LogP12.83
Rot. Bonds13

About ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid

ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 68738481) has the molecular formula C54H48N4O6 and a molecular weight of 849.00 g/mol. Its IUPAC name is ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Nameethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID68738481
Molecular FormulaC54H48N4O6
Molecular Weight849.00 g/mol
Exact Mass848.36
IUPAC Nameethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(-c2ccccc2)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2-c2ccccc2)c1
InChIInChI=1S/C28H26N2O3.C26H22N2O3/c1-4-33-28(31)25-15-19(2)13-14-26(25)30-22-17-24(20-9-6-5-7-10-20)27(29-18-22)21-11-8-12-23(16-21)32-3;1-17-11-12-24(23(13-17)26(29)30)28-20-15-22(18-7-4-3-5-8-18)25(27-16-20)19-9-6-10-21(14-19)31-2/h5-18,30H,4H2,1-3H3;3-16,28H,1-2H3,(H,29,30)
InChIKeyKFYDZMLRFWXLSM-UHFFFAOYSA-N
XLogP12.83
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.00
LogP ≤ 512.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid (CID 68738481) is ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid is CCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(-c2ccccc2)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2-c2ccccc2)c1.
What is the InChIKey of ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is KFYDZMLRFWXLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3.C26H22N2O3/c1-4-33-28(31)25-15-19(2)13-14-26(25)30-22-17-24(20-9-6-5-7-10-20)27(29-18-22)21-11-8-12-23(16-21)32-3;1-17-11-12-24(23(13-17)26(29)30)28-20-15-22(18-7-4-3-5-8-18)25(27-16-20)19-9-6-10-21(14-19)31-2/h5-18,30H,4H2,1-3H3;3-16,28H,1-2H3,(H,29,30).
What are the key properties of ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid?
ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 849.00 g/mol, XLogP of 12.83, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 68738481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).