[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate

C27H31NO4 — CID 2827380

IUPAC[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate
SMILESCC(C)Oc1ccc(NC(=O)c2ccccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO4/c1-17(2)31-22-9-7-21(8-10-22)28-25(29)23-5-3-4-6-24(23)32-26(30)27-14-18-11-19(15-27)13-20(12-18)16-27/h3-10,17-20H,11-16H2,1-2H3,(H,28,29)
InChIKeyKDYRZZDLHVIQKK-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.85
Rot. Bonds6

About [2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate

[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate (PubChem CID 2827380) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is [2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate
PubChem CID2827380
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate
SMILESCC(C)Oc1ccc(NC(=O)c2ccccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO4/c1-17(2)31-22-9-7-21(8-10-22)28-25(29)23-5-3-4-6-24(23)32-26(30)27-14-18-11-19(15-27)13-20(12-18)16-27/h3-10,17-20H,11-16H2,1-2H3,(H,28,29)
InChIKeyKDYRZZDLHVIQKK-UHFFFAOYSA-N
XLogP5.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.85
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

2-propan-2-yloxy-N-[4-[(2-propan-2-yloxybenzoyl)amino]phenyl]benzamide
CID 17046033
N-(4-acetamidophenyl)-2-propan-2-yloxybenzamide
CID 17045479
N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787396
2,5-dibromo-N-(4-propan-2-yloxyphenyl)benzamide
CID 114370108
(2-chlorophenyl) adamantane-1-carboxylate
CID 584866
N-(4-butoxyphenyl)-2-propan-2-yloxybenzamide
CID 17045605
[4-[(2-methoxybenzoyl)amino]phenyl] cyclopropanecarboxylate
CID 26699631
N-[2-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 4919442
(2,3-dihydroxyphenyl) adamantane-1-carboxylate
CID 123805811
3-bromo-2-chloro-N-(4-propan-2-yloxyphenyl)benzamide
CID 103988657
[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate
CID 129035738
N-[4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzamide
CID 28642699

Frequently Asked Questions

What is the IUPAC name of [2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate?
The IUPAC name of [2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate (CID 2827380) is [2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate is CC(C)Oc1ccc(NC(=O)c2ccccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate?
The InChIKey is KDYRZZDLHVIQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-17(2)31-22-9-7-21(8-10-22)28-25(29)23-5-3-4-6-24(23)32-26(30)27-14-18-11-19(15-27)13-20(12-18)16-27/h3-10,17-20H,11-16H2,1-2H3,(H,28,29).
What are the key properties of [2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate?
[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 2827380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).