ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate

C28H31NO4 — CID 56967368

IUPACethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C28H31NO4/c1-2-32-27(31)22-4-3-5-24(15-22)29-26(30)10-11-33-25-8-6-23(7-9-25)28-16-19-12-20(17-28)14-21(13-19)18-28/h3-11,15,19-21H,2,12-14,16-18H2,1H3,(H,29,30)/b11-10+
InChIKeyVKUVWTHIVUSKAU-ZHACJKMWSA-N
MW445.56 g/mol
LogP5.86
Rot. Bonds7

About ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate

ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate (PubChem CID 56967368) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
PubChem CID56967368
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Nameethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C28H31NO4/c1-2-32-27(31)22-4-3-5-24(15-22)29-26(30)10-11-33-25-8-6-23(7-9-25)28-16-19-12-20(17-28)14-21(13-19)18-28/h3-11,15,19-21H,2,12-14,16-18H2,1H3,(H,29,30)/b11-10+
InChIKeyVKUVWTHIVUSKAU-ZHACJKMWSA-N
XLogP5.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
N-(4-amino-4''-methoxybiphenyl-3-yl)benzamide
CID 46887379
3-methoxy-N-(3-phenylphenyl)benzamide
CID 798645
2'-[(4-Methoxyphenyl)carbamoyl]biphenyl-2-carboxylic acid
CID 951257
4-(4-methoxyphenyl)-N-(4-methylphenyl)tetrahydro-2H-pyran-4-carboxamide
CID 972348
3-benzamido-N-(4-ethoxyphenyl)benzamide
CID 1308956
Carbonylbis(3,1-phenyleneiminocarbonyl-4,1-phenylene) diacetate
CID 1349808
2-(4-Methoxyphenyl)ethyl 3-acetamidobenzoate
CID 2662475
(2-oxo-1H-quinolin-3-yl)methyl 2-(4-methoxyphenyl)acetate
CID 664709
4-({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]carbonyl}amino)benzoic acid
CID 1307706
Phenacyl 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate
CID 1739030
3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic Acid
CID 1363752

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate (CID 56967368) is ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
The InChIKey is VKUVWTHIVUSKAU-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H31NO4/c1-2-32-27(31)22-4-3-5-24(15-22)29-26(30)10-11-33-25-8-6-23(7-9-25)28-16-19-12-20(17-28)14-21(13-19)18-28/h3-11,15,19-21H,2,12-14,16-18H2,1H3,(H,29,30)/b11-10+.
What are the key properties of ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate has a molecular weight of 445.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 56967368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).