benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate

C19H15NO5 — CID 21231247

IUPACbenzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOc1cc(/C=C(\C#N)C(=O)OCc2ccccc2)cc2c1OCO2
InChIInChI=1S/C19H15NO5/c1-22-16-8-14(9-17-18(16)25-12-24-17)7-15(10-20)19(21)23-11-13-5-3-2-4-6-13/h2-9H,11-12H2,1H3/b15-7+
InChIKeyRKYPJMOQEDUOOL-VIZOYTHASA-N
MW337.33 g/mol
LogP3.07
Rot. Bonds5

About benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate

benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 21231247) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID21231247
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Namebenzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOc1cc(/C=C(\C#N)C(=O)OCc2ccccc2)cc2c1OCO2
InChIInChI=1S/C19H15NO5/c1-22-16-8-14(9-17-18(16)25-12-24-17)7-15(10-20)19(21)23-11-13-5-3-2-4-6-13/h2-9H,11-12H2,1H3/b15-7+
InChIKeyRKYPJMOQEDUOOL-VIZOYTHASA-N
XLogP3.07
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.07
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

benzyl (Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6388789
benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6211755
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
(Z)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 124657288
benzyl (Z)-2-cyano-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 6275024
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
(E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 126397304
(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
CID 4200264
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
CID 6532384
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 6180557

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate (CID 21231247) is benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate is COc1cc(/C=C(\C#N)C(=O)OCc2ccccc2)cc2c1OCO2.
What is the InChIKey of benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is RKYPJMOQEDUOOL-VIZOYTHASA-N. The full InChI is InChI=1S/C19H15NO5/c1-22-16-8-14(9-17-18(16)25-12-24-17)7-15(10-20)19(21)23-11-13-5-3-2-4-6-13/h2-9H,11-12H2,1H3/b15-7+.
What are the key properties of benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate?
benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 337.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 21231247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).