ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate

C22H21NO5 — CID 101467249

IUPACethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\NC(=O)C(OCc2ccccc2)=C1OCc1ccccc1
InChIInChI=1S/C22H21NO5/c1-2-26-19(24)13-18-20(27-14-16-9-5-3-6-10-16)21(22(25)23-18)28-15-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3,(H,23,25)/b18-13-
InChIKeyRXDMDWHMBFECMO-AQTBWJFISA-N
MW379.41 g/mol
LogP3.21
Rot. Bonds8

About ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate

ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate (PubChem CID 101467249) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate
PubChem CID101467249
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Nameethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\NC(=O)C(OCc2ccccc2)=C1OCc1ccccc1
InChIInChI=1S/C22H21NO5/c1-2-26-19(24)13-18-20(27-14-16-9-5-3-6-10-16)21(22(25)23-18)28-15-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3,(H,23,25)/b18-13-
InChIKeyRXDMDWHMBFECMO-AQTBWJFISA-N
XLogP3.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate (CID 101467249) is ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate is CCOC(=O)/C=C1\NC(=O)C(OCc2ccccc2)=C1OCc1ccccc1.
What is the InChIKey of ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate?
The InChIKey is RXDMDWHMBFECMO-AQTBWJFISA-N. The full InChI is InChI=1S/C22H21NO5/c1-2-26-19(24)13-18-20(27-14-16-9-5-3-6-10-16)21(22(25)23-18)28-15-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3,(H,23,25)/b18-13-.
What are the key properties of ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate?
ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate has a molecular weight of 379.41 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate is sourced from PubChem (CID 101467249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).