(E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid

C41H44N2O4S — CID 134849458

IUPAC(E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid
SMILESCCCCCC1(CCCCC)COc2c(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc(/C=C(\C#N)C(=O)O)c2OC1
InChIInChI=1S/C41H44N2O4S/c1-3-5-13-25-41(26-14-6-4-2)29-46-38-36(48-37(39(38)47-30-41)27-32(28-42)40(44)45)24-21-31-19-22-35(23-20-31)43(33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-12,15-24,27H,3-6,13-14,25-26,29-30H2,1-2H3,(H,44,45)/b24-21+,32-27+
InChIKeyDBIKWFRYGSNYHY-KKEQATCYSA-N
MW660.88 g/mol
LogP11.30
Rot. Bonds15

About (E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid

(E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid (PubChem CID 134849458) has the molecular formula C41H44N2O4S and a molecular weight of 660.88 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid
PubChem CID134849458
Molecular FormulaC41H44N2O4S
Molecular Weight660.88 g/mol
Exact Mass660.30
IUPAC Name(E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid
SMILESCCCCCC1(CCCCC)COc2c(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc(/C=C(\C#N)C(=O)O)c2OC1
InChIInChI=1S/C41H44N2O4S/c1-3-5-13-25-41(26-14-6-4-2)29-46-38-36(48-37(39(38)47-30-41)27-32(28-42)40(44)45)24-21-31-19-22-35(23-20-31)43(33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-12,15-24,27H,3-6,13-14,25-26,29-30H2,1-2H3,(H,44,45)/b24-21+,32-27+
InChIKeyDBIKWFRYGSNYHY-KKEQATCYSA-N
XLogP11.30
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.88
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid (CID 134849458) is (E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid is CCCCCC1(CCCCC)COc2c(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc(/C=C(\C#N)C(=O)O)c2OC1.
What is the InChIKey of (E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid?
The InChIKey is DBIKWFRYGSNYHY-KKEQATCYSA-N. The full InChI is InChI=1S/C41H44N2O4S/c1-3-5-13-25-41(26-14-6-4-2)29-46-38-36(48-37(39(38)47-30-41)27-32(28-42)40(44)45)24-21-31-19-22-35(23-20-31)43(33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-12,15-24,27H,3-6,13-14,25-26,29-30H2,1-2H3,(H,44,45)/b24-21+,32-27+.
What are the key properties of (E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid?
(E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid has a molecular weight of 660.88 g/mol, XLogP of 11.30, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3,3-dipentyl-8-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 134849458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).