1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid

C22H25NO8 — CID 70478744

IUPAC1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid
SMILESC=CC(=O)O.CCOC(N)=O.O=C(O)/C=C\C(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C4H4O4.C3H7NO2.C3H4O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;5-3(6)1-2-4(7)8;1-2-6-3(4)5;1-2-3(4)5/h1-10H;1-2H,(H,5,6)(H,7,8);2H2,1H3,(H2,4,5);2H,1H2,(H,4,5)/b;2-1-;;
InChIKeySNCORJQFVIUKFY-IUJXYRIYSA-N
MW431.44 g/mol
LogP3.42
Rot. Bonds5

About 1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid

1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid (PubChem CID 70478744) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is 1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid.

Molecular Properties

Compound Name1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid
PubChem CID70478744
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Name1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid
SMILESC=CC(=O)O.CCOC(N)=O.O=C(O)/C=C\C(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C4H4O4.C3H7NO2.C3H4O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;5-3(6)1-2-4(7)8;1-2-6-3(4)5;1-2-3(4)5/h1-10H;1-2H,(H,5,6)(H,7,8);2H2,1H3,(H2,4,5);2H,1H2,(H,4,5)/b;2-1-;;
InChIKeySNCORJQFVIUKFY-IUJXYRIYSA-N
XLogP3.42
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.42
H-Bond Donors ≤ 54
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 1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid?
The IUPAC name of 1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid (CID 70478744) is 1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid.
What is the SMILES notation for 1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid?
The canonical SMILES for 1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid is C=CC(=O)O.CCOC(N)=O.O=C(O)/C=C\C(=O)O.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid?
The InChIKey is SNCORJQFVIUKFY-IUJXYRIYSA-N. The full InChI is InChI=1S/C12H10.C4H4O4.C3H7NO2.C3H4O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;5-3(6)1-2-4(7)8;1-2-6-3(4)5;1-2-3(4)5/h1-10H;1-2H,(H,5,6)(H,7,8);2H2,1H3,(H2,4,5);2H,1H2,(H,4,5)/b;2-1-;;.
What are the key properties of 1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid?
1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid has a molecular weight of 431.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid is sourced from PubChem (CID 70478744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).