ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate

C20H20N2O5 — CID 58984636

IUPACethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(O)cc2)CC1=O
InChIInChI=1S/C20H20N2O5/c1-2-27-19(25)13-21-11-15-5-3-4-6-17(15)22(12-18(21)24)20(26)14-7-9-16(23)10-8-14/h3-10,23H,2,11-13H2,1H3
InChIKeyHWWHLDTYGTULPG-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.94
Rot. Bonds4

About ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate

ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (PubChem CID 58984636) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
PubChem CID58984636
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Nameethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(O)cc2)CC1=O
InChIInChI=1S/C20H20N2O5/c1-2-27-19(25)13-21-11-15-5-3-4-6-17(15)22(12-18(21)24)20(26)14-7-9-16(23)10-8-14/h3-10,23H,2,11-13H2,1H3
InChIKeyHWWHLDTYGTULPG-UHFFFAOYSA-N
XLogP1.94
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (CID 58984636) is ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is CCOC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(O)cc2)CC1=O.
What is the InChIKey of ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The InChIKey is HWWHLDTYGTULPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-27-19(25)13-21-11-15-5-3-4-6-17(15)22(12-18(21)24)20(26)14-7-9-16(23)10-8-14/h3-10,23H,2,11-13H2,1H3.
What are the key properties of ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate has a molecular weight of 368.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 58984636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).