[4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate

C40H30N2O4S — CID 22089967

IUPAC[4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(OC(=O)C=C)cc4)c4cccs4)cc3)cc2)cc1
InChIInChI=1S/C40H30N2O4S/c1-3-39(43)45-36-24-20-33(21-25-36)41(31-9-6-5-7-10-31)32-16-12-29(13-17-32)30-14-18-34(19-15-30)42(38-11-8-28-47-38)35-22-26-37(27-23-35)46-40(44)4-2/h3-28H,1-2H2
InChIKeyRTRCYYXZERJXME-UHFFFAOYSA-N
MW634.76 g/mol
LogP10.54
Rot. Bonds11

About [4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate

[4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate (PubChem CID 22089967) has the molecular formula C40H30N2O4S and a molecular weight of 634.76 g/mol. Its IUPAC name is [4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
PubChem CID22089967
Molecular FormulaC40H30N2O4S
Molecular Weight634.76 g/mol
Exact Mass634.19
IUPAC Name[4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(OC(=O)C=C)cc4)c4cccs4)cc3)cc2)cc1
InChIInChI=1S/C40H30N2O4S/c1-3-39(43)45-36-24-20-33(21-25-36)41(31-9-6-5-7-10-31)32-16-12-29(13-17-32)30-14-18-34(19-15-30)42(38-11-8-28-47-38)35-22-26-37(27-23-35)46-40(44)4-2/h3-28H,1-2H2
InChIKeyRTRCYYXZERJXME-UHFFFAOYSA-N
XLogP10.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate?
The IUPAC name of [4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate (CID 22089967) is [4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate?
The canonical SMILES for [4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(OC(=O)C=C)cc4)c4cccs4)cc3)cc2)cc1.
What is the InChIKey of [4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate?
The InChIKey is RTRCYYXZERJXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2O4S/c1-3-39(43)45-36-24-20-33(21-25-36)41(31-9-6-5-7-10-31)32-16-12-29(13-17-32)30-14-18-34(19-15-30)42(38-11-8-28-47-38)35-22-26-37(27-23-35)46-40(44)4-2/h3-28H,1-2H2.
What are the key properties of [4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate?
[4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate has a molecular weight of 634.76 g/mol, XLogP of 10.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate is sourced from PubChem (CID 22089967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).