3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid

C19H15ClFNO5 — CID 20988497

IUPAC3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cc(C=C(C#N)C(=O)O)cc(Cl)c1OCCOc1ccc(F)cc1
InChIInChI=1S/C19H15ClFNO5/c1-25-17-10-12(8-13(11-22)19(23)24)9-16(20)18(17)27-7-6-26-15-4-2-14(21)3-5-15/h2-5,8-10H,6-7H2,1H3,(H,23,24)
InChIKeyCQQAGUBHGPDIFN-UHFFFAOYSA-N
MW391.78 g/mol
LogP3.94
Rot. Bonds8

About 3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid

3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid (PubChem CID 20988497) has the molecular formula C19H15ClFNO5 and a molecular weight of 391.78 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid
PubChem CID20988497
Molecular FormulaC19H15ClFNO5
Molecular Weight391.78 g/mol
Exact Mass391.06
IUPAC Name3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cc(C=C(C#N)C(=O)O)cc(Cl)c1OCCOc1ccc(F)cc1
InChIInChI=1S/C19H15ClFNO5/c1-25-17-10-12(8-13(11-22)19(23)24)9-16(20)18(17)27-7-6-26-15-4-2-14(21)3-5-15/h2-5,8-10H,6-7H2,1H3,(H,23,24)
InChIKeyCQQAGUBHGPDIFN-UHFFFAOYSA-N
XLogP3.94
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 2889364
3-[3-chloro-5-methoxy-4-(3-phenylpropoxy)phenyl]-2-cyanoprop-2-enoic acid
CID 20984764
3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20991416
ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate
CID 4269752
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331530
(Z)-3-[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916289
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 170910660
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide
CID 170910589
(Z)-3-[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911726
(E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 6309597
(E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 26985046

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid (CID 20988497) is 3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid is COc1cc(C=C(C#N)C(=O)O)cc(Cl)c1OCCOc1ccc(F)cc1.
What is the InChIKey of 3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is CQQAGUBHGPDIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO5/c1-25-17-10-12(8-13(11-22)19(23)24)9-16(20)18(17)27-7-6-26-15-4-2-14(21)3-5-15/h2-5,8-10H,6-7H2,1H3,(H,23,24).
What are the key properties of 3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid?
3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 391.78 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 20988497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).