ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate

C19H21Cl2N5O5 — CID 18726330

IUPACethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CC(=O)OCC)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H21Cl2N5O5/c1-3-8-31-19(29)22-15(10-18(28)30-4-2)16(27)11-26-24-17(23-25-26)9-12-13(20)6-5-7-14(12)21/h3,5-7,15H,1,4,8-11H2,2H3,(H,22,29)
InChIKeyONNTWCVZDZLIEF-UHFFFAOYSA-N
MW470.31 g/mol
LogP2.37
Rot. Bonds11

About ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate

ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate (PubChem CID 18726330) has the molecular formula C19H21Cl2N5O5 and a molecular weight of 470.31 g/mol. Its IUPAC name is ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
PubChem CID18726330
Molecular FormulaC19H21Cl2N5O5
Molecular Weight470.31 g/mol
Exact Mass469.09
IUPAC Nameethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CC(=O)OCC)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H21Cl2N5O5/c1-3-8-31-19(29)22-15(10-18(28)30-4-2)16(27)11-26-24-17(23-25-26)9-12-13(20)6-5-7-14(12)21/h3,5-7,15H,1,4,8-11H2,2H3,(H,22,29)
InChIKeyONNTWCVZDZLIEF-UHFFFAOYSA-N
XLogP2.37
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
The IUPAC name of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate (CID 18726330) is ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate is C=CCOC(=O)NC(CC(=O)OCC)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
The InChIKey is ONNTWCVZDZLIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O5/c1-3-8-31-19(29)22-15(10-18(28)30-4-2)16(27)11-26-24-17(23-25-26)9-12-13(20)6-5-7-14(12)21/h3,5-7,15H,1,4,8-11H2,2H3,(H,22,29).
What are the key properties of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate has a molecular weight of 470.31 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 18726330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).