(E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid

C26H27N3O5 — CID 68966086

IUPAC(E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESCCO/C(=C/c1ccc(-c2cccc(N(CC)C(=O)Nc3ccc(OC)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C26H27N3O5/c1-4-29(26(32)27-20-13-15-21(33-3)16-14-20)24-8-6-7-22(28-24)19-11-9-18(10-12-19)17-23(25(30)31)34-5-2/h6-17H,4-5H2,1-3H3,(H,27,32)(H,30,31)/b23-17+
InChIKeySSXYBYKBZSTHIW-HAVVHWLPSA-N
MW461.52 g/mol
LogP5.28
Rot. Bonds9

About (E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid

(E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid (PubChem CID 68966086) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid
PubChem CID68966086
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESCCO/C(=C/c1ccc(-c2cccc(N(CC)C(=O)Nc3ccc(OC)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C26H27N3O5/c1-4-29(26(32)27-20-13-15-21(33-3)16-14-20)24-8-6-7-22(28-24)19-11-9-18(10-12-19)17-23(25(30)31)34-5-2/h6-17H,4-5H2,1-3H3,(H,27,32)(H,30,31)/b23-17+
InChIKeySSXYBYKBZSTHIW-HAVVHWLPSA-N
XLogP5.28
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid (CID 68966086) is (E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid is CCO/C(=C/c1ccc(-c2cccc(N(CC)C(=O)Nc3ccc(OC)cc3)n2)cc1)C(=O)O.
What is the InChIKey of (E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid?
The InChIKey is SSXYBYKBZSTHIW-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-4-29(26(32)27-20-13-15-21(33-3)16-14-20)24-8-6-7-22(28-24)19-11-9-18(10-12-19)17-23(25(30)31)34-5-2/h6-17H,4-5H2,1-3H3,(H,27,32)(H,30,31)/b23-17+.
What are the key properties of (E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid?
(E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid has a molecular weight of 461.52 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethoxy-3-[4-[6-[ethyl-[(4-methoxyphenyl)carbamoyl]amino]-2-pyridinyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68966086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).