ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate

C26H31NO4 — CID 67857862

IUPACethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(CCNCC(O)c2ccccc2)C=CC(C(O)c2ccccc2)=CC1
InChIInChI=1S/C26H31NO4/c1-2-31-25(30)26(17-18-27-19-23(28)20-9-5-3-6-10-20)15-13-22(14-16-26)24(29)21-11-7-4-8-12-21/h3-15,23-24,27-29H,2,16-19H2,1H3
InChIKeyVRUFYZFJHZVRLP-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.87
Rot. Bonds10

About ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate

ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 67857862) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate
PubChem CID67857862
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Nameethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(CCNCC(O)c2ccccc2)C=CC(C(O)c2ccccc2)=CC1
InChIInChI=1S/C26H31NO4/c1-2-31-25(30)26(17-18-27-19-23(28)20-9-5-3-6-10-20)15-13-22(14-16-26)24(29)21-11-7-4-8-12-21/h3-15,23-24,27-29H,2,16-19H2,1H3
InChIKeyVRUFYZFJHZVRLP-UHFFFAOYSA-N
XLogP3.87
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate (CID 67857862) is ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(CCNCC(O)c2ccccc2)C=CC(C(O)c2ccccc2)=CC1.
What is the InChIKey of ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is VRUFYZFJHZVRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-2-31-25(30)26(17-18-27-19-23(28)20-9-5-3-6-10-20)15-13-22(14-16-26)24(29)21-11-7-4-8-12-21/h3-15,23-24,27-29H,2,16-19H2,1H3.
What are the key properties of ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate?
ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-4-[hydroxy(phenyl)methyl]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67857862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).