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

C19H17NO4 — CID 761941

IUPAC(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C19H17NO4/c1-2-23-18-11-14(8-10-19(21)22)7-9-17(18)24-13-16-6-4-3-5-15(16)12-20/h3-11H,2,13H2,1H3,(H,21,22)/b10-8+
InChIKeySOENLZZSLXDGSL-CSKARUKUSA-N
MW323.35 g/mol
LogP3.63
Rot. Bonds7

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

(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid (PubChem CID 761941) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
PubChem CID761941
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C19H17NO4/c1-2-23-18-11-14(8-10-19(21)22)7-9-17(18)24-13-16-6-4-3-5-15(16)12-20/h3-11H,2,13H2,1H3,(H,21,22)/b10-8+
InChIKeySOENLZZSLXDGSL-CSKARUKUSA-N
XLogP3.63
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497
(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887692
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033471
3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900836
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
1-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylurea
CID 1348038
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6069719
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 6086971
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid (CID 761941) is (E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1C#N.
What is the InChIKey of (E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is SOENLZZSLXDGSL-CSKARUKUSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-23-18-11-14(8-10-19(21)22)7-9-17(18)24-13-16-6-4-3-5-15(16)12-20/h3-11H,2,13H2,1H3,(H,21,22)/b10-8+.
What are the key properties of (E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 761941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).