(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile

C20H19ClN2O3 — CID 9341456

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile
SMILESCCCn1c(C)cc(C(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCO3)c1C
InChIInChI=1S/C20H19ClN2O3/c1-4-5-23-12(2)6-16(13(23)3)19(24)15(10-22)7-14-8-17(21)20-18(9-14)25-11-26-20/h6-9H,4-5,11H2,1-3H3/b15-7+
InChIKeyBZZCTQYJTOMXAT-VIZOYTHASA-N
MW370.84 g/mol
LogP4.69
Rot. Bonds5

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile (PubChem CID 9341456) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile
PubChem CID9341456
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile
SMILESCCCn1c(C)cc(C(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCO3)c1C
InChIInChI=1S/C20H19ClN2O3/c1-4-5-23-12(2)6-16(13(23)3)19(24)15(10-22)7-14-8-17(21)20-18(9-14)25-11-26-20/h6-9H,4-5,11H2,1-3H3/b15-7+
InChIKeyBZZCTQYJTOMXAT-VIZOYTHASA-N
XLogP4.69
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 38865636
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9187370
(Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile
CID 92929966
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 43025648
4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole
CID 55016969
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9211056
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 9211167
(E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 6216238
(Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 92934370
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate
CID 9353089
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 9365656
N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 75535282

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile (CID 9341456) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile is CCCn1c(C)cc(C(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCO3)c1C.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile?
The InChIKey is BZZCTQYJTOMXAT-VIZOYTHASA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-4-5-23-12(2)6-16(13(23)3)19(24)15(10-22)7-14-8-17(21)20-18(9-14)25-11-26-20/h6-9H,4-5,11H2,1-3H3/b15-7+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile has a molecular weight of 370.84 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 9341456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).