3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid

C22H16ClNO4 — CID 22687042

IUPAC3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1c(OCCOc2ccccc2Cl)ccc2ccccc12)C(=O)O
InChIInChI=1S/C22H16ClNO4/c23-19-7-3-4-8-21(19)28-12-11-27-20-10-9-15-5-1-2-6-17(15)18(20)13-16(14-24)22(25)26/h1-10,13H,11-12H2,(H,25,26)
InChIKeyDSPCFJRDZYSUKV-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.94
Rot. Bonds7

About 3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid

3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid (PubChem CID 22687042) has the molecular formula C22H16ClNO4 and a molecular weight of 393.83 g/mol. Its IUPAC name is 3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid
PubChem CID22687042
Molecular FormulaC22H16ClNO4
Molecular Weight393.83 g/mol
Exact Mass393.08
IUPAC Name3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1c(OCCOc2ccccc2Cl)ccc2ccccc12)C(=O)O
InChIInChI=1S/C22H16ClNO4/c23-19-7-3-4-8-21(19)28-12-11-27-20-10-9-15-5-1-2-6-17(15)18(20)13-16(14-24)22(25)26/h1-10,13H,11-12H2,(H,25,26)
InChIKeyDSPCFJRDZYSUKV-UHFFFAOYSA-N
XLogP4.94
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.94
H-Bond Donors ≤ 51
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

3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985693
(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 21381904
(E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
CID 8866638
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
(Z)-2-cyano-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enamide
CID 958381
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 5252676
(E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide
CID 6001143
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
CID 8865996
(Z)-2-cyano-3-(2-methoxynaphthalen-1-yl)-N-methylprop-2-enamide
CID 19183485
(E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-prop-2-enylprop-2-enamide
CID 2688723
(Z)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 126253375

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid (CID 22687042) is 3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid is N#CC(=Cc1c(OCCOc2ccccc2Cl)ccc2ccccc12)C(=O)O.
What is the InChIKey of 3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is DSPCFJRDZYSUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO4/c23-19-7-3-4-8-21(19)28-12-11-27-20-10-9-15-5-1-2-6-17(15)18(20)13-16(14-24)22(25)26/h1-10,13H,11-12H2,(H,25,26).
What are the key properties of 3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid?
3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 393.83 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 22687042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).