(1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate

C25H21NO4 — CID 91335852

IUPAC(1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OC2(C(N)=O)CC2)cc1-c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21NO4/c1-16-7-8-20(23(28)30-25(13-14-25)24(26)29)15-21(16)17-9-11-19(12-10-17)22(27)18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3,(H2,26,29)
InChIKeyGHVCNOAJMIGHGD-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.07
Rot. Bonds6

About (1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate

(1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate (PubChem CID 91335852) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate.

Molecular Properties

Compound Name(1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate
PubChem CID91335852
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name(1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OC2(C(N)=O)CC2)cc1-c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21NO4/c1-16-7-8-20(23(28)30-25(13-14-25)24(26)29)15-21(16)17-9-11-19(12-10-17)22(27)18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3,(H2,26,29)
InChIKeyGHVCNOAJMIGHGD-UHFFFAOYSA-N
XLogP4.07
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate?
The IUPAC name of (1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate (CID 91335852) is (1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate.
What is the SMILES notation for (1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate?
The canonical SMILES for (1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate is Cc1ccc(C(=O)OC2(C(N)=O)CC2)cc1-c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate?
The InChIKey is GHVCNOAJMIGHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-16-7-8-20(23(28)30-25(13-14-25)24(26)29)15-21(16)17-9-11-19(12-10-17)22(27)18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3,(H2,26,29).
What are the key properties of (1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate?
(1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate has a molecular weight of 399.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate is sourced from PubChem (CID 91335852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).