[4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide

C37H33N3O8 — CID 159981063

IUPAC[4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide
SMILESO=C(NC1CC1)c1ccc(-c2ccc(O)cc2)cc1.O=C(Oc1ccc(-c2ccc(NC(=O)C3CC3)cc2)cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C21H18N2O6.C16H15NO2/c24-18-11-12-19(25)23(18)29-21(27)28-17-9-5-14(6-10-17)13-3-7-16(8-4-13)22-20(26)15-1-2-15;18-15-9-5-12(6-10-15)11-1-3-13(4-2-11)16(19)17-14-7-8-14/h3-10,15H,1-2,11-12H2,(H,22,26);1-6,9-10,14,18H,7-8H2,(H,17,19)
InChIKeyOFTWCOVKEXMIJE-UHFFFAOYSA-N
MW647.68 g/mol
LogP6.23
Rot. Bonds8

About [4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide

[4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide (PubChem CID 159981063) has the molecular formula C37H33N3O8 and a molecular weight of 647.68 g/mol. Its IUPAC name is [4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide.

Molecular Properties

Compound Name[4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide
PubChem CID159981063
Molecular FormulaC37H33N3O8
Molecular Weight647.68 g/mol
Exact Mass647.23
IUPAC Name[4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide
SMILESO=C(NC1CC1)c1ccc(-c2ccc(O)cc2)cc1.O=C(Oc1ccc(-c2ccc(NC(=O)C3CC3)cc2)cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C21H18N2O6.C16H15NO2/c24-18-11-12-19(25)23(18)29-21(27)28-17-9-5-14(6-10-17)13-3-7-16(8-4-13)22-20(26)15-1-2-15;18-15-9-5-12(6-10-15)11-1-3-13(4-2-11)16(19)17-14-7-8-14/h3-10,15H,1-2,11-12H2,(H,22,26);1-6,9-10,14,18H,7-8H2,(H,17,19)
InChIKeyOFTWCOVKEXMIJE-UHFFFAOYSA-N
XLogP6.23
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.68
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropanecarbonylamino)-N-(4-methylcyclohexyl)benzamide
CID 39031356
N-[4-[[(4-phenylbenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4507519
4-(cyclopropanecarbonylamino)-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453816
3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-N-cyclopropylbenzamide
CID 26110757
(2,5-dioxopyrrolidin-1-yl) [4-(3-methylbutylcarbamoyl)phenyl] carbonate
CID 129016839
N-[4-(cyclopropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982521
[4-(cyclopropanecarbonylamino)phenyl] cyclopropanecarboxylate
CID 11601220
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-(cyclopropanecarbonylamino)benzamide
CID 134047720
(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylcarbamoylamino)benzoate
CID 58732095
(4-acetamidophenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 35737555
N-cyclopropyl-4-(cyclopropylcarbamoylamino)benzamide
CID 17180568
N-(1-benzylpiperidin-4-yl)-4-(cyclopropanecarbonylamino)benzamide
CID 27673222

Frequently Asked Questions

What is the IUPAC name of [4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide?
The IUPAC name of [4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide (CID 159981063) is [4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide.
What is the SMILES notation for [4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide?
The canonical SMILES for [4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide is O=C(NC1CC1)c1ccc(-c2ccc(O)cc2)cc1.O=C(Oc1ccc(-c2ccc(NC(=O)C3CC3)cc2)cc1)ON1C(=O)CCC1=O.
What is the InChIKey of [4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide?
The InChIKey is OFTWCOVKEXMIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6.C16H15NO2/c24-18-11-12-19(25)23(18)29-21(27)28-17-9-5-14(6-10-17)13-3-7-16(8-4-13)22-20(26)15-1-2-15;18-15-9-5-12(6-10-15)11-1-3-13(4-2-11)16(19)17-14-7-8-14/h3-10,15H,1-2,11-12H2,(H,22,26);1-6,9-10,14,18H,7-8H2,(H,17,19).
What are the key properties of [4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide?
[4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide has a molecular weight of 647.68 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide is sourced from PubChem (CID 159981063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).