(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate

C17H12NO3- — CID 7230511

IUPAC(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
SMILESN#Cc1ccccc1COc1ccc(/C=C/C(=O)[O-])cc1
InChIInChI=1S/C17H13NO3/c18-11-14-3-1-2-4-15(14)12-21-16-8-5-13(6-9-16)7-10-17(19)20/h1-10H,12H2,(H,19,20)/p-1/b10-7+
InChIKeyLTFRCHSGSRBZFN-JXMROGBWSA-M
MW278.29 g/mol
LogP1.90
Rot. Bonds5

About (E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate

(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 7230511) has the molecular formula C17H12NO3- and a molecular weight of 278.29 g/mol. Its IUPAC name is (E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID7230511
Molecular FormulaC17H12NO3-
Molecular Weight278.29 g/mol
Exact Mass278.08
IUPAC Name(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
SMILESN#Cc1ccccc1COc1ccc(/C=C/C(=O)[O-])cc1
InChIInChI=1S/C17H13NO3/c18-11-14-3-1-2-4-15(14)12-21-16-8-5-13(6-9-16)7-10-17(19)20/h1-10H,12H2,(H,19,20)/p-1/b10-7+
InChIKeyLTFRCHSGSRBZFN-JXMROGBWSA-M
XLogP1.90
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900836
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980
4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
CID 2243378
2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381952
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
methyl N-[4-[(2-cyanophenyl)methoxy]phenyl]carbamate
CID 47059942
3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 53456323
1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea
CID 86835841
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 21230420
2-[[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6505234
N-[4-[(2-cyanophenyl)methoxy]phenyl]cyclopropanecarboxamide
CID 60522164
4-[(2-cyanophenyl)methoxy]-N-cyclopentylbenzamide
CID 39717917

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate (CID 7230511) is (E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate is N#Cc1ccccc1COc1ccc(/C=C/C(=O)[O-])cc1.
What is the InChIKey of (E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is LTFRCHSGSRBZFN-JXMROGBWSA-M. The full InChI is InChI=1S/C17H13NO3/c18-11-14-3-1-2-4-15(14)12-21-16-8-5-13(6-9-16)7-10-17(19)20/h1-10H,12H2,(H,19,20)/p-1/b10-7+.
What are the key properties of (E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate?
(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 278.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 7230511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).