[4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

C42H29NO4S — CID 58520036

IUPAC[4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C42H29NO4S/c1-3-41(44)46-35-22-13-30(14-23-35)28-9-17-32(18-10-28)43(34-21-26-38-37-7-5-6-8-39(37)48-40(38)27-34)33-19-11-29(12-20-33)31-15-24-36(25-16-31)47-42(45)4-2/h3-27H,1-2H2
InChIKeyWOOPGQUMHMIJLD-UHFFFAOYSA-N
MW643.76 g/mol
LogP11.04
Rot. Bonds9

About [4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

[4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (PubChem CID 58520036) has the molecular formula C42H29NO4S and a molecular weight of 643.76 g/mol. Its IUPAC name is [4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
PubChem CID58520036
Molecular FormulaC42H29NO4S
Molecular Weight643.76 g/mol
Exact Mass643.18
IUPAC Name[4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C42H29NO4S/c1-3-41(44)46-35-22-13-30(14-23-35)28-9-17-32(18-10-28)43(34-21-26-38-37-7-5-6-8-39(37)48-40(38)27-34)33-19-11-29(12-20-33)31-15-24-36(25-16-31)47-42(45)4-2/h3-27H,1-2H2
InChIKeyWOOPGQUMHMIJLD-UHFFFAOYSA-N
XLogP11.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate 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 [4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (CID 58520036) is [4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1.
What is the InChIKey of [4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The InChIKey is WOOPGQUMHMIJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NO4S/c1-3-41(44)46-35-22-13-30(14-23-35)28-9-17-32(18-10-28)43(34-21-26-38-37-7-5-6-8-39(37)48-40(38)27-34)33-19-11-29(12-20-33)31-15-24-36(25-16-31)47-42(45)4-2/h3-27H,1-2H2.
What are the key properties of [4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
[4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate has a molecular weight of 643.76 g/mol, XLogP of 11.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 58520036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).