(E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate

C19H16NO3- — CID 23121230

IUPAC(E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate
SMILESN#C/C(=C\c1ccc(OCCCc2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C19H17NO3/c20-14-17(19(21)22)13-16-8-10-18(11-9-16)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12H2,(H,21,22)/p-1/b17-13+
InChIKeyYXUBOSISTWBJFE-GHRIWEEISA-M
MW306.34 g/mol
LogP2.36
Rot. Bonds7

About (E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate

(E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate (PubChem CID 23121230) has the molecular formula C19H16NO3- and a molecular weight of 306.34 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate
PubChem CID23121230
Molecular FormulaC19H16NO3-
Molecular Weight306.34 g/mol
Exact Mass306.11
IUPAC Name(E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate
SMILESN#C/C(=C\c1ccc(OCCCc2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C19H17NO3/c20-14-17(19(21)22)13-16-8-10-18(11-9-16)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12H2,(H,21,22)/p-1/b17-13+
InChIKeyYXUBOSISTWBJFE-GHRIWEEISA-M
XLogP2.36
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 7801676
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235463
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
CID 19175711
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7028674
dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate
CID 157345780
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483
(Z)-N-benzyl-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 124628601

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate?
The IUPAC name of (E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate (CID 23121230) is (E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate?
The canonical SMILES for (E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate is N#C/C(=C\c1ccc(OCCCc2ccccc2)cc1)C(=O)[O-].
What is the InChIKey of (E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate?
The InChIKey is YXUBOSISTWBJFE-GHRIWEEISA-M. The full InChI is InChI=1S/C19H17NO3/c20-14-17(19(21)22)13-16-8-10-18(11-9-16)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12H2,(H,21,22)/p-1/b17-13+.
What are the key properties of (E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate?
(E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate has a molecular weight of 306.34 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 23121230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).