(E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid

C32H31N3O6 — CID 158949694

IUPAC(E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid
SMILESCON(C)C(=O)/C=C/c1cncc(OCc2ccccc2)c1.O=C(O)/C=C/c1cncc(OCc2ccccc2)c1
InChIInChI=1S/C17H18N2O3.C15H13NO3/c1-19(21-2)17(20)9-8-15-10-16(12-18-11-15)22-13-14-6-4-3-5-7-14;17-15(18)7-6-13-8-14(10-16-9-13)19-11-12-4-2-1-3-5-12/h3-12H,13H2,1-2H3;1-10H,11H2,(H,17,18)/b9-8+;7-6+
InChIKeyJLGPYEGZKRSJQN-VKVHLROJSA-N
MW553.62 g/mol
LogP5.45
Rot. Bonds11

About (E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid

(E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid (PubChem CID 158949694) has the molecular formula C32H31N3O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is (E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid
PubChem CID158949694
Molecular FormulaC32H31N3O6
Molecular Weight553.62 g/mol
Exact Mass553.22
IUPAC Name(E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid
SMILESCON(C)C(=O)/C=C/c1cncc(OCc2ccccc2)c1.O=C(O)/C=C/c1cncc(OCc2ccccc2)c1
InChIInChI=1S/C17H18N2O3.C15H13NO3/c1-19(21-2)17(20)9-8-15-10-16(12-18-11-15)22-13-14-6-4-3-5-7-14;17-15(18)7-6-13-8-14(10-16-9-13)19-11-12-4-2-1-3-5-12/h3-12H,13H2,1-2H3;1-10H,11H2,(H,17,18)/b9-8+;7-6+
InChIKeyJLGPYEGZKRSJQN-VKVHLROJSA-N
XLogP5.45
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid (CID 158949694) is (E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid is CON(C)C(=O)/C=C/c1cncc(OCc2ccccc2)c1.O=C(O)/C=C/c1cncc(OCc2ccccc2)c1.
What is the InChIKey of (E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid?
The InChIKey is JLGPYEGZKRSJQN-VKVHLROJSA-N. The full InChI is InChI=1S/C17H18N2O3.C15H13NO3/c1-19(21-2)17(20)9-8-15-10-16(12-18-11-15)22-13-14-6-4-3-5-7-14;17-15(18)7-6-13-8-14(10-16-9-13)19-11-12-4-2-1-3-5-12/h3-12H,13H2,1-2H3;1-10H,11H2,(H,17,18)/b9-8+;7-6+.
What are the key properties of (E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid?
(E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid has a molecular weight of 553.62 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-N-methyl-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enamide;(E)-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 158949694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).