(E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid

C21H24N2O5 — CID 155547030

IUPAC(E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)Oc1cc(OC(C)C)cc(C(=O)Nc2ccc(/C=C/C(=O)O)cn2)c1
InChIInChI=1S/C21H24N2O5/c1-13(2)27-17-9-16(10-18(11-17)28-14(3)4)21(26)23-19-7-5-15(12-22-19)6-8-20(24)25/h5-14H,1-4H3,(H,24,25)(H,22,23,26)/b8-6+
InChIKeyQPBJKNYFDLQWPJ-SOFGYWHQSA-N
MW384.43 g/mol
LogP4.01
Rot. Bonds8

About (E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 155547030) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID155547030
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)Oc1cc(OC(C)C)cc(C(=O)Nc2ccc(/C=C/C(=O)O)cn2)c1
InChIInChI=1S/C21H24N2O5/c1-13(2)27-17-9-16(10-18(11-17)28-14(3)4)21(26)23-19-7-5-15(12-22-19)6-8-20(24)25/h5-14H,1-4H3,(H,24,25)(H,22,23,26)/b8-6+
InChIKeyQPBJKNYFDLQWPJ-SOFGYWHQSA-N
XLogP4.01
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 155547030) is (E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid is CC(C)Oc1cc(OC(C)C)cc(C(=O)Nc2ccc(/C=C/C(=O)O)cn2)c1.
What is the InChIKey of (E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is QPBJKNYFDLQWPJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13(2)27-17-9-16(10-18(11-17)28-14(3)4)21(26)23-19-7-5-15(12-22-19)6-8-20(24)25/h5-14H,1-4H3,(H,24,25)(H,22,23,26)/b8-6+.
What are the key properties of (E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 384.43 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[3,5-di(propan-2-yloxy)benzoyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 155547030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).