ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate

C26H25NO3 — CID 25034225

IUPACethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate
SMILESC=C/C=C\c1c(O)c(Nc2ccccc2)c(C)c(C(=O)OCC)c1-c1ccccc1
InChIInChI=1S/C26H25NO3/c1-4-6-17-21-23(19-13-9-7-10-14-19)22(26(29)30-5-2)18(3)24(25(21)28)27-20-15-11-8-12-16-20/h4,6-17,27-28H,1,5H2,2-3H3/b17-6-
InChIKeyZRWKYGJZEGIYGS-FMQZQXMHSA-N
MW399.49 g/mol
LogP6.49
Rot. Bonds7

About ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate

ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate (PubChem CID 25034225) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate.

Molecular Properties

Compound Nameethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate
PubChem CID25034225
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Nameethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate
SMILESC=C/C=C\c1c(O)c(Nc2ccccc2)c(C)c(C(=O)OCC)c1-c1ccccc1
InChIInChI=1S/C26H25NO3/c1-4-6-17-21-23(19-13-9-7-10-14-19)22(26(29)30-5-2)18(3)24(25(21)28)27-20-15-11-8-12-16-20/h4,6-17,27-28H,1,5H2,2-3H3/b17-6-
InChIKeyZRWKYGJZEGIYGS-FMQZQXMHSA-N
XLogP6.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate?
The IUPAC name of ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate (CID 25034225) is ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate.
What is the SMILES notation for ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate?
The canonical SMILES for ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate is C=C/C=C\c1c(O)c(Nc2ccccc2)c(C)c(C(=O)OCC)c1-c1ccccc1.
What is the InChIKey of ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate?
The InChIKey is ZRWKYGJZEGIYGS-FMQZQXMHSA-N. The full InChI is InChI=1S/C26H25NO3/c1-4-6-17-21-23(19-13-9-7-10-14-19)22(26(29)30-5-2)18(3)24(25(21)28)27-20-15-11-8-12-16-20/h4,6-17,27-28H,1,5H2,2-3H3/b17-6-.
What are the key properties of ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate?
ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate has a molecular weight of 399.49 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate is sourced from PubChem (CID 25034225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).