(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile

C21H19NO5 — CID 47046452

IUPAC(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)C(=O)c2ccc3c(c2)OCO3)c1OC(C)C
InChIInChI=1S/C21H19NO5/c1-13(2)27-21-15(5-4-6-18(21)24-3)9-16(11-22)20(23)14-7-8-17-19(10-14)26-12-25-17/h4-10,13H,12H2,1-3H3/b16-9-
InChIKeyYJKGMKPKADMYSM-SXGWCWSVSA-N
MW365.39 g/mol
LogP4.00
Rot. Bonds6

About (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile

(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile (PubChem CID 47046452) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
PubChem CID47046452
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)C(=O)c2ccc3c(c2)OCO3)c1OC(C)C
InChIInChI=1S/C21H19NO5/c1-13(2)27-21-15(5-4-6-18(21)24-3)9-16(11-22)20(23)14-7-8-17-19(10-14)26-12-25-17/h4-10,13H,12H2,1-3H3/b16-9-
InChIKeyYJKGMKPKADMYSM-SXGWCWSVSA-N
XLogP4.00
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822629
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 47046491
prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate
CID 7972797
(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 47046251
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 47005679
(E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8828201
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99913754
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246950
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
CID 6184524
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile (CID 47046452) is (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile is COc1cccc(/C=C(/C#N)C(=O)c2ccc3c(c2)OCO3)c1OC(C)C.
What is the InChIKey of (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile?
The InChIKey is YJKGMKPKADMYSM-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H19NO5/c1-13(2)27-21-15(5-4-6-18(21)24-3)9-16(11-22)20(23)14-7-8-17-19(10-14)26-12-25-17/h4-10,13H,12H2,1-3H3/b16-9-.
What are the key properties of (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile?
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile has a molecular weight of 365.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 47046452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).