(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid

C32H34N2O3S — CID 102528085

IUPAC(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc3c(c2)Sc2cc(/C=C(\C#N)C(=O)O)ccc2N3CC)cc1
InChIInChI=1S/C32H34N2O3S/c1-3-5-6-7-8-9-18-37-27-14-11-24(12-15-27)25-13-17-29-31(21-25)38-30-20-23(19-26(22-33)32(35)36)10-16-28(30)34(29)4-2/h10-17,19-21H,3-9,18H2,1-2H3,(H,35,36)/b26-19+
InChIKeyRIKCGLHFZJHDHF-LGUFXXKBSA-N
MW526.70 g/mol
LogP8.71
Rot. Bonds12

About (E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid (PubChem CID 102528085) has the molecular formula C32H34N2O3S and a molecular weight of 526.70 g/mol. Its IUPAC name is (E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
PubChem CID102528085
Molecular FormulaC32H34N2O3S
Molecular Weight526.70 g/mol
Exact Mass526.23
IUPAC Name(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc3c(c2)Sc2cc(/C=C(\C#N)C(=O)O)ccc2N3CC)cc1
InChIInChI=1S/C32H34N2O3S/c1-3-5-6-7-8-9-18-37-27-14-11-24(12-15-27)25-13-17-29-31(21-25)38-30-20-23(19-26(22-33)32(35)36)10-16-28(30)34(29)4-2/h10-17,19-21H,3-9,18H2,1-2H3,(H,35,36)/b26-19+
InChIKeyRIKCGLHFZJHDHF-LGUFXXKBSA-N
XLogP8.71
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid (CID 102528085) is (E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid is CCCCCCCCOc1ccc(-c2ccc3c(c2)Sc2cc(/C=C(\C#N)C(=O)O)ccc2N3CC)cc1.
What is the InChIKey of (E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid?
The InChIKey is RIKCGLHFZJHDHF-LGUFXXKBSA-N. The full InChI is InChI=1S/C32H34N2O3S/c1-3-5-6-7-8-9-18-37-27-14-11-24(12-15-27)25-13-17-29-31(21-25)38-30-20-23(19-26(22-33)32(35)36)10-16-28(30)34(29)4-2/h10-17,19-21H,3-9,18H2,1-2H3,(H,35,36)/b26-19+.
What are the key properties of (E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid has a molecular weight of 526.70 g/mol, XLogP of 8.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 102528085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).