bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide)

C32H32N4O8 — CID 139064564

IUPACbis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide)
SMILESCOc1ccc(/C=C/C(=O)O)cc1.COc1ccc(/C=C/C(=O)O)cc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1
InChIInChI=1S/2C10H10O3.2C6H6N2O/c2*1-13-9-5-2-8(3-6-9)4-7-10(11)12;2*7-6(9)5-1-3-8-4-2-5/h2*2-7H,1H3,(H,11,12);2*1-4H,(H2,7,9)/b2*7-4+;;
InChIKeyBGKWSABDZPKDQE-JNMLZBLESA-N
MW600.63 g/mol
LogP3.95
Rot. Bonds8

About bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide)

bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide) (PubChem CID 139064564) has the molecular formula C32H32N4O8 and a molecular weight of 600.63 g/mol. Its IUPAC name is bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide).

Molecular Properties

Compound Namebis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide)
PubChem CID139064564
Molecular FormulaC32H32N4O8
Molecular Weight600.63 g/mol
Exact Mass600.22
IUPAC Namebis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide)
SMILESCOc1ccc(/C=C/C(=O)O)cc1.COc1ccc(/C=C/C(=O)O)cc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1
InChIInChI=1S/2C10H10O3.2C6H6N2O/c2*1-13-9-5-2-8(3-6-9)4-7-10(11)12;2*7-6(9)5-1-3-8-4-2-5/h2*2-7H,1H3,(H,11,12);2*1-4H,(H2,7,9)/b2*7-4+;;
InChIKeyBGKWSABDZPKDQE-JNMLZBLESA-N
XLogP3.95
TPSA205.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.63
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide)?
The IUPAC name of bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide) (CID 139064564) is bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide).
What is the SMILES notation for bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide)?
The canonical SMILES for bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide) is COc1ccc(/C=C/C(=O)O)cc1.COc1ccc(/C=C/C(=O)O)cc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.
What is the InChIKey of bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide)?
The InChIKey is BGKWSABDZPKDQE-JNMLZBLESA-N. The full InChI is InChI=1S/2C10H10O3.2C6H6N2O/c2*1-13-9-5-2-8(3-6-9)4-7-10(11)12;2*7-6(9)5-1-3-8-4-2-5/h2*2-7H,1H3,(H,11,12);2*1-4H,(H2,7,9)/b2*7-4+;;.
What are the key properties of bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide)?
bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide) has a molecular weight of 600.63 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide) is sourced from PubChem (CID 139064564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).