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

C27H29NO4 — CID 56967243

IUPACmethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C27H29NO4/c1-31-26(30)21-3-2-4-23(14-21)28-25(29)9-10-32-24-7-5-22(6-8-24)27-15-18-11-19(16-27)13-20(12-18)17-27/h2-10,14,18-20H,11-13,15-17H2,1H3,(H,28,29)/b10-9+
InChIKeyLPLIRUZJZGGXSY-MDZDMXLPSA-N
MW431.53 g/mol
LogP5.47
Rot. Bonds6

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

methyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate (PubChem CID 56967243) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
PubChem CID56967243
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namemethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C27H29NO4/c1-31-26(30)21-3-2-4-23(14-21)28-25(29)9-10-32-24-7-5-22(6-8-24)27-15-18-11-19(16-27)13-20(12-18)17-27/h2-10,14,18-20H,11-13,15-17H2,1H3,(H,28,29)/b10-9+
InChIKeyLPLIRUZJZGGXSY-MDZDMXLPSA-N
XLogP5.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.47
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

N-(3-acetylphenyl)-4-(4-methoxyphenyl)-2,4-dioxobutanamide
CID 22431219
3-[(4-Methoxybenzoyl)amino]benzoic acid
CID 584683
3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
N-(4-methoxyphenyl)adamantane-1-carboxamide
CID 532253
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate (CID 56967243) is methyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of methyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
The InChIKey is LPLIRUZJZGGXSY-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H29NO4/c1-31-26(30)21-3-2-4-23(14-21)28-25(29)9-10-32-24-7-5-22(6-8-24)27-15-18-11-19(16-27)13-20(12-18)17-27/h2-10,14,18-20H,11-13,15-17H2,1H3,(H,28,29)/b10-9+.
What are the key properties of methyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
methyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate has a molecular weight of 431.53 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 56967243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).