(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate

C25H27NO4 — CID 19805174

IUPAC(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H27NO4/c1-29-22-7-4-19(24(28)30-20-5-2-18(3-6-20)23(26)27)11-21(22)25-12-15-8-16(13-25)10-17(9-15)14-25/h2-7,11,15-17H,8-10,12-14H2,1H3,(H2,26,27)
InChIKeyZBYNHXOYHSZOFO-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.48
Rot. Bonds5

About (4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate

(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate (PubChem CID 19805174) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
PubChem CID19805174
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H27NO4/c1-29-22-7-4-19(24(28)30-20-5-2-18(3-6-20)23(26)27)11-21(22)25-12-15-8-16(13-25)10-17(9-15)14-25/h2-7,11,15-17H,8-10,12-14H2,1H3,(H2,26,27)
InChIKeyZBYNHXOYHSZOFO-UHFFFAOYSA-N
XLogP4.48
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid
CID 10224185
4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid
CID 101356326
CID 66755533
CID 66755533
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10502769
ethyl 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10741296
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide
CID 67855044
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 154701859
methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate
CID 67591566

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate?
The IUPAC name of (4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate (CID 19805174) is (4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate.
What is the SMILES notation for (4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate?
The canonical SMILES for (4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate?
The InChIKey is ZBYNHXOYHSZOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-29-22-7-4-19(24(28)30-20-5-2-18(3-6-20)23(26)27)11-21(22)25-12-15-8-16(13-25)10-17(9-15)14-25/h2-7,11,15-17H,8-10,12-14H2,1H3,(H2,26,27).
What are the key properties of (4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate?
(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate has a molecular weight of 405.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate is sourced from PubChem (CID 19805174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).