(E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid

C44H35ClN2O5 — CID 146452312

IUPAC(E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid
SMILESCOC(=O)c1ccccc1CCC(NC(=O)/C(=C(/C(=O)O)c1ccccc1)c1ccccc1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C44H35ClN2O5/c1-52-44(51)37-18-9-8-12-30(37)22-26-38(34-17-10-11-29(27-34)19-24-36-25-21-31-20-23-35(45)28-39(31)46-36)47-42(48)40(32-13-4-2-5-14-32)41(43(49)50)33-15-6-3-7-16-33/h2-21,23-25,27-28,38H,22,26H2,1H3,(H,47,48)(H,49,50)/b24-19+,41-40+
InChIKeyIYVUFYAITMZJJF-RKFDIFNBSA-N
MW707.23 g/mol
LogP9.33
Rot. Bonds12

About (E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid

(E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid (PubChem CID 146452312) has the molecular formula C44H35ClN2O5 and a molecular weight of 707.23 g/mol. Its IUPAC name is (E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid
PubChem CID146452312
Molecular FormulaC44H35ClN2O5
Molecular Weight707.23 g/mol
Exact Mass706.22
IUPAC Name(E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid
SMILESCOC(=O)c1ccccc1CCC(NC(=O)/C(=C(/C(=O)O)c1ccccc1)c1ccccc1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C44H35ClN2O5/c1-52-44(51)37-18-9-8-12-30(37)22-26-38(34-17-10-11-29(27-34)19-24-36-25-21-31-20-23-35(45)28-39(31)46-36)47-42(48)40(32-13-4-2-5-14-32)41(43(49)50)33-15-6-3-7-16-33/h2-21,23-25,27-28,38H,22,26H2,1H3,(H,47,48)(H,49,50)/b24-19+,41-40+
InChIKeyIYVUFYAITMZJJF-RKFDIFNBSA-N
XLogP9.33
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.23
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid?
The IUPAC name of (E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid (CID 146452312) is (E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid?
The canonical SMILES for (E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid is COC(=O)c1ccccc1CCC(NC(=O)/C(=C(/C(=O)O)c1ccccc1)c1ccccc1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of (E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid?
The InChIKey is IYVUFYAITMZJJF-RKFDIFNBSA-N. The full InChI is InChI=1S/C44H35ClN2O5/c1-52-44(51)37-18-9-8-12-30(37)22-26-38(34-17-10-11-29(27-34)19-24-36-25-21-31-20-23-35(45)28-39(31)46-36)47-42(48)40(32-13-4-2-5-14-32)41(43(49)50)33-15-6-3-7-16-33/h2-21,23-25,27-28,38H,22,26H2,1H3,(H,47,48)(H,49,50)/b24-19+,41-40+.
What are the key properties of (E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid?
(E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid has a molecular weight of 707.23 g/mol, XLogP of 9.33, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]amino]-4-oxo-2,3-diphenylbut-2-enoic acid is sourced from PubChem (CID 146452312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).