(Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid

C38H46N2O5 — CID 177410720

IUPAC(Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid
SMILESCCCCCCCCN1c2ccc(/C=C(/C#N)C(=O)O)cc2Oc2cc(-c3ccc(OCCCC)cc3OCCCC)ccc21
InChIInChI=1S/C38H46N2O5/c1-4-7-10-11-12-13-20-40-33-18-14-28(23-30(27-39)38(41)42)24-36(33)45-37-25-29(15-19-34(37)40)32-17-16-31(43-21-8-5-2)26-35(32)44-22-9-6-3/h14-19,23-26H,4-13,20-22H2,1-3H3,(H,41,42)/b30-23-
InChIKeyGNPXGBXZZYPWKR-WMMMYUQOSA-N
MW610.79 g/mol
LogP10.31
Rot. Bonds18

About (Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid

(Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid (PubChem CID 177410720) has the molecular formula C38H46N2O5 and a molecular weight of 610.79 g/mol. Its IUPAC name is (Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid
PubChem CID177410720
Molecular FormulaC38H46N2O5
Molecular Weight610.79 g/mol
Exact Mass610.34
IUPAC Name(Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid
SMILESCCCCCCCCN1c2ccc(/C=C(/C#N)C(=O)O)cc2Oc2cc(-c3ccc(OCCCC)cc3OCCCC)ccc21
InChIInChI=1S/C38H46N2O5/c1-4-7-10-11-12-13-20-40-33-18-14-28(23-30(27-39)38(41)42)24-36(33)45-37-25-29(15-19-34(37)40)32-17-16-31(43-21-8-5-2)26-35(32)44-22-9-6-3/h14-19,23-26H,4-13,20-22H2,1-3H3,(H,41,42)/b30-23-
InChIKeyGNPXGBXZZYPWKR-WMMMYUQOSA-N
XLogP10.31
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'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 (Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid (CID 177410720) is (Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid is CCCCCCCCN1c2ccc(/C=C(/C#N)C(=O)O)cc2Oc2cc(-c3ccc(OCCCC)cc3OCCCC)ccc21.
What is the InChIKey of (Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid?
The InChIKey is GNPXGBXZZYPWKR-WMMMYUQOSA-N. The full InChI is InChI=1S/C38H46N2O5/c1-4-7-10-11-12-13-20-40-33-18-14-28(23-30(27-39)38(41)42)24-36(33)45-37-25-29(15-19-34(37)40)32-17-16-31(43-21-8-5-2)26-35(32)44-22-9-6-3/h14-19,23-26H,4-13,20-22H2,1-3H3,(H,41,42)/b30-23-.
What are the key properties of (Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid has a molecular weight of 610.79 g/mol, XLogP of 10.31, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 177410720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).