3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid

C17H13NO3 — CID 900836

IUPAC3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESN#Cc1ccccc1COc1ccc(C=CC(=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)
InChIKeyLTFRCHSGSRBZFN-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.24
Rot. Bonds5

About 3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid

3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 900836) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID900836
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESN#Cc1ccccc1COc1ccc(C=CC(=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)
InChIKeyLTFRCHSGSRBZFN-UHFFFAOYSA-N
XLogP3.24
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7230511
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381952
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6069719
4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
CID 2243378
(E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033471
methyl N-[4-[(2-cyanophenyl)methoxy]phenyl]carbamate
CID 47059942
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid
CID 174686439
1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea
CID 86835841
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid (CID 900836) is 3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid is N#Cc1ccccc1COc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is LTFRCHSGSRBZFN-UHFFFAOYSA-N. 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).
What are the key properties of 3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 900836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).