3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C19H15ClN6O2 — CID 169345826

IUPAC3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCOc1ccc(C(=O)c2ccc(Cl)c(NC=C(C#N)c3nn[nH]n3)c2)cc1
InChIInChI=1S/C19H15ClN6O2/c1-2-28-15-6-3-12(4-7-15)18(27)13-5-8-16(20)17(9-13)22-11-14(10-21)19-23-25-26-24-19/h3-9,11,22H,2H2,1H3,(H,23,24,25,26)
InChIKeyRYVGHSOXSLAVHQ-UHFFFAOYSA-N
MW394.82 g/mol
LogP3.46
Rot. Bonds7

About 3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345826) has the molecular formula C19H15ClN6O2 and a molecular weight of 394.82 g/mol. Its IUPAC name is 3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345826
Molecular FormulaC19H15ClN6O2
Molecular Weight394.82 g/mol
Exact Mass394.09
IUPAC Name3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCOc1ccc(C(=O)c2ccc(Cl)c(NC=C(C#N)c3nn[nH]n3)c2)cc1
InChIInChI=1S/C19H15ClN6O2/c1-2-28-15-6-3-12(4-7-15)18(27)13-5-8-16(20)17(9-13)22-11-14(10-21)19-23-25-26-24-19/h3-9,11,22H,2H2,1H3,(H,23,24,25,26)
InChIKeyRYVGHSOXSLAVHQ-UHFFFAOYSA-N
XLogP3.46
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343406
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate
CID 169343691
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343030
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid
CID 169345441
4-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169342242
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346682
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide
CID 169346501

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345826) is 3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCOc1ccc(C(=O)c2ccc(Cl)c(NC=C(C#N)c3nn[nH]n3)c2)cc1.
What is the InChIKey of 3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is RYVGHSOXSLAVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O2/c1-2-28-15-6-3-12(4-7-15)18(27)13-5-8-16(20)17(9-13)22-11-14(10-21)19-23-25-26-24-19/h3-9,11,22H,2H2,1H3,(H,23,24,25,26).
What are the key properties of 3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 394.82 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).